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CoNi合金的晶胞参数或者cif文件

作者 onepiece001: 来源: 小木虫 300 6 举报帖子

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哪位有CoNi合金的晶胞参数啊，或者cif文件可以直接发给我，谢谢了！返回小木虫查看更多

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霍尔佩奇

可以去icsd上面找找
星火abcd

#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_102567-ICSD
_database_code_ICSD 102567
_audit_creation_date 2004-10-01
_audit_update_record 2018-02-01
_chemical_name_systematic 'Cobalt nickel (0.75/0.25)'
_chemical_formula_structural '(Co0.74 Ni0.26)'
_chemical_formula_sum 'Co0.74 Ni0.26'
_chemical_name_structure_type hcp-Mg
_exptl_crystal_density_diffrn 8.89
_cell_measurement_temperature 293.
_publ_section_title 'Lattice parameters of binary nickel-cobalt alloys'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the Institute of Metals' 1950 77 585 594 JIMEAP
loop_
_publ_author_name
'Taylor, A.'
_cell_length_a 2.5
_cell_length_b 2.5
_cell_length_c 4.065
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 22.
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 63/m m c'
_symmetry_Int_Tables_number 194
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, x-y, -z+1/2'
2 '-x+y, y, -z+1/2'
3 '-y, -x, -z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, -z+1/2'
6 'x, y, -z+1/2'
7 '-x, -x+y, z+1/2'
8 'x-y, -y, z+1/2'
9 'y, x, z+1/2'
10 'x-y, x, z+1/2'
11 'y, -x+y, z+1/2'
12 '-x, -y, z+1/2'
13 '-x, -x+y, -z'
14 'x-y, -y, -z'
15 'y, x, -z'
16 'x-y, x, -z'
17 'y, -x+y, -z'
18 '-x, -y, -z'
19 'x, x-y, z'
20 '-x+y, y, z'
21 '-y, -x, z'
22 '-x+y, -x, z'
23 '-y, x-y, z'
24 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0+ 0
Ni0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Co1 Co0+ 2 c 0.3333 0.6667 0.25 . 0.74 0
Ni1 Ni0+ 2 c 0.3333 0.6667 0.25 . 0.26 0
#End of TTdata_102567-ICSD

#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure.  All rights reserved.
data_108308-ICSD
_database_code_ICSD 108308
_audit_creation_date 2006-10-01
_audit_update_record 2018-02-01
_chemical_name_systematic 'Cobalt nickel (1/1)'
_chemical_formula_structural 'Co Ni'
_chemical_formula_sum 'Co1 Ni1'
_chemical_name_structure_type fcc(ccp)-Cu
_exptl_crystal_density_diffrn 8.84
_publ_section_title 'Lattice parameters of binary nickel-cobalt alloys'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the Institute of Metals' 1950 77 585 594 JIMEAP
loop_
_publ_author_name
'Taylor, A.'
_cell_length_a 3.535
_cell_length_b 3.535
_cell_length_c 3.535
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 44.17
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'F m -3 m'
_symmetry_Int_Tables_number 225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'z, y, -x'
2 'y, x, -z'
3 'x, z, -y'
4 'z, x, -y'
5 'y, z, -x'
6 'x, y, -z'
7 'z, -y, x'
8 'y, -x, z'
9 'x, -z, y'
10 'z, -x, y'
11 'y, -z, x'
12 'x, -y, z'
13 '-z, y, x'
14 '-y, x, z'
15 '-x, z, y'
16 '-z, x, y'
17 '-y, z, x'
18 '-x, y, z'
19 '-z, -y, -x'
20 '-y, -x, -z'
21 '-x, -z, -y'
22 '-z, -x, -y'
23 '-y, -z, -x'
24 '-x, -y, -z'
25 '-z, -y, x'
26 '-y, -x, z'
27 '-x, -z, y'
28 '-z, -x, y'
29 '-y, -z, x'
30 '-x, -y, z'
31 '-z, y, -x'
32 '-y, x, -z'
33 '-x, z, -y'
34 '-z, x, -y'
35 '-y, z, -x'
36 '-x, y, -z'
37 'z, -y, -x'
38 'y, -x, -z'
39 'x, -z, -y'
40 'z, -x, -y'
41 'y, -z, -x'
42 'x, -y, -z'
43 'z, y, x'
44 'y, x, z'
45 'x, z, y'
46 'z, x, y'
47 'y, z, x'
48 'x, y, z'
49 'z, y+1/2, -x+1/2'
50 'y, x+1/2, -z+1/2'
51 'x, z+1/2, -y+1/2'
52 'z, x+1/2, -y+1/2'
53 'y, z+1/2, -x+1/2'
54 'x, y+1/2, -z+1/2'
55 'z, -y+1/2, x+1/2'
56 'y, -x+1/2, z+1/2'
57 'x, -z+1/2, y+1/2'
58 'z, -x+1/2, y+1/2'
59 'y, -z+1/2, x+1/2'
60 'x, -y+1/2, z+1/2'
61 '-z, y+1/2, x+1/2'
62 '-y, x+1/2, z+1/2'
63 '-x, z+1/2, y+1/2'
64 '-z, x+1/2, y+1/2'
65 '-y, z+1/2, x+1/2'
66 '-x, y+1/2, z+1/2'
67 '-z, -y+1/2, -x+1/2'
68 '-y, -x+1/2, -z+1/2'
69 '-x, -z+1/2, -y+1/2'
70 '-z, -x+1/2, -y+1/2'
71 '-y, -z+1/2, -x+1/2'
72 '-x, -y+1/2, -z+1/2'
73 '-z, -y+1/2, x+1/2'
74 '-y, -x+1/2, z+1/2'
75 '-x, -z+1/2, y+1/2'
76 '-z, -x+1/2, y+1/2'
77 '-y, -z+1/2, x+1/2'
78 '-x, -y+1/2, z+1/2'
79 '-z, y+1/2, -x+1/2'
80 '-y, x+1/2, -z+1/2'
81 '-x, z+1/2, -y+1/2'
82 '-z, x+1/2, -y+1/2'
83 '-y, z+1/2, -x+1/2'
84 '-x, y+1/2, -z+1/2'
85 'z, -y+1/2, -x+1/2'
86 'y, -x+1/2, -z+1/2'
87 'x, -z+1/2, -y+1/2'
88 'z, -x+1/2, -y+1/2'
89 'y, -z+1/2, -x+1/2'
90 'x, -y+1/2, -z+1/2'
91 'z, y+1/2, x+1/2'
92 'y, x+1/2, z+1/2'
93 'x, z+1/2, y+1/2'
94 'z, x+1/2, y+1/2'
95 'y, z+1/2, x+1/2'
96 'x, y+1/2, z+1/2'
97 'z+1/2, y, -x+1/2'
98 'y+1/2, x, -z+1/2'
99 'x+1/2, z, -y+1/2'
100 'z+1/2, x, -y+1/2'
101 'y+1/2, z, -x+1/2'
102 'x+1/2, y, -z+1/2'
103 'z+1/2, -y, x+1/2'
104 'y+1/2, -x, z+1/2'
105 'x+1/2, -z, y+1/2'
106 'z+1/2, -x, y+1/2'
107 'y+1/2, -z, x+1/2'
108 'x+1/2, -y, z+1/2'
109 '-z+1/2, y, x+1/2'
110 '-y+1/2, x, z+1/2'
111 '-x+1/2, z, y+1/2'
112 '-z+1/2, x, y+1/2'
113 '-y+1/2, z, x+1/2'
114 '-x+1/2, y, z+1/2'
115 '-z+1/2, -y, -x+1/2'
116 '-y+1/2, -x, -z+1/2'
117 '-x+1/2, -z, -y+1/2'
118 '-z+1/2, -x, -y+1/2'
119 '-y+1/2, -z, -x+1/2'
120 '-x+1/2, -y, -z+1/2'
121 '-z+1/2, -y, x+1/2'
122 '-y+1/2, -x, z+1/2'
123 '-x+1/2, -z, y+1/2'
124 '-z+1/2, -x, y+1/2'
125 '-y+1/2, -z, x+1/2'
126 '-x+1/2, -y, z+1/2'
127 '-z+1/2, y, -x+1/2'
128 '-y+1/2, x, -z+1/2'
129 '-x+1/2, z, -y+1/2'
130 '-z+1/2, x, -y+1/2'
131 '-y+1/2, z, -x+1/2'
132 '-x+1/2, y, -z+1/2'
133 'z+1/2, -y, -x+1/2'
134 'y+1/2, -x, -z+1/2'
135 'x+1/2, -z, -y+1/2'
136 'z+1/2, -x, -y+1/2'
137 'y+1/2, -z, -x+1/2'
138 'x+1/2, -y, -z+1/2'
139 'z+1/2, y, x+1/2'
140 'y+1/2, x, z+1/2'
141 'x+1/2, z, y+1/2'
142 'z+1/2, x, y+1/2'
143 'y+1/2, z, x+1/2'
144 'x+1/2, y, z+1/2'
145 'z+1/2, y+1/2, -x'
146 'y+1/2, x+1/2, -z'
147 'x+1/2, z+1/2, -y'
148 'z+1/2, x+1/2, -y'
149 'y+1/2, z+1/2, -x'
150 'x+1/2, y+1/2, -z'
151 'z+1/2, -y+1/2, x'
152 'y+1/2, -x+1/2, z'
153 'x+1/2, -z+1/2, y'
154 'z+1/2, -x+1/2, y'
155 'y+1/2, -z+1/2, x'
156 'x+1/2, -y+1/2, z'
157 '-z+1/2, y+1/2, x'
158 '-y+1/2, x+1/2, z'
159 '-x+1/2, z+1/2, y'
160 '-z+1/2, x+1/2, y'
161 '-y+1/2, z+1/2, x'
162 '-x+1/2, y+1/2, z'
163 '-z+1/2, -y+1/2, -x'
164 '-y+1/2, -x+1/2, -z'
165 '-x+1/2, -z+1/2, -y'
166 '-z+1/2, -x+1/2, -y'
167 '-y+1/2, -z+1/2, -x'
168 '-x+1/2, -y+1/2, -z'
169 '-z+1/2, -y+1/2, x'
170 '-y+1/2, -x+1/2, z'
171 '-x+1/2, -z+1/2, y'
172 '-z+1/2, -x+1/2, y'
173 '-y+1/2, -z+1/2, x'
174 '-x+1/2, -y+1/2, z'
175 '-z+1/2, y+1/2, -x'
176 '-y+1/2, x+1/2, -z'
177 '-x+1/2, z+1/2, -y'
178 '-z+1/2, x+1/2, -y'
179 '-y+1/2, z+1/2, -x'
180 '-x+1/2, y+1/2, -z'
181 'z+1/2, -y+1/2, -x'
182 'y+1/2, -x+1/2, -z'
183 'x+1/2, -z+1/2, -y'
184 'z+1/2, -x+1/2, -y'
185 'y+1/2, -z+1/2, -x'
186 'x+1/2, -y+1/2, -z'
187 'z+1/2, y+1/2, x'
188 'y+1/2, x+1/2, z'
189 'x+1/2, z+1/2, y'
190 'z+1/2, x+1/2, y'
191 'y+1/2, z+1/2, x'
192 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0+ 0
Ni0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Co1 Co0+ 4 a 0 0 0 . .5 0
Ni1 Ni0+ 4 a 0 0 0 . .5 0
#End of TTdata_108308-ICSD

#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
data_624443-ICSD
_database_code_ICSD 624443
_audit_creation_date 2008-08-01
_audit_update_record 2018-08-01
_chemical_name_systematic 'Cobalt nickel (0.3/0.7)'
_chemical_formula_structural 'Co0.3 Ni0.7'
_chemical_formula_sum 'Co0.3 Ni0.7'
_chemical_name_structure_type fcc(ccp)-Cu
_exptl_crystal_density_diffrn 8.88
_cell_measurement_temperature 300.
_publ_section_title

;
Low temperature lattice parameter of nickel and some nickel-cobalt alloys and
Grueneisen parameter of nickel
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary Cryogenics 1977 17 345 347 CRYOAX
loop_
_publ_author_name
'Bandyopadhyay, J.'
'Gupta, K.P.'
_cell_length_a 3.5295
_cell_length_b 3.5295
_cell_length_c 3.5295
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 43.97
_cell_formula_units_Z 4
_symmetry_space_group_name_H-M 'F m -3 m'
_symmetry_Int_Tables_number 225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'z, y, -x'
2 'y, x, -z'
3 'x, z, -y'
4 'z, x, -y'
5 'y, z, -x'
6 'x, y, -z'
7 'z, -y, x'
8 'y, -x, z'
9 'x, -z, y'
10 'z, -x, y'
11 'y, -z, x'
12 'x, -y, z'
13 '-z, y, x'
14 '-y, x, z'
15 '-x, z, y'
16 '-z, x, y'
17 '-y, z, x'
18 '-x, y, z'
19 '-z, -y, -x'
20 '-y, -x, -z'
21 '-x, -z, -y'
22 '-z, -x, -y'
23 '-y, -z, -x'
24 '-x, -y, -z'
25 '-z, -y, x'
26 '-y, -x, z'
27 '-x, -z, y'
28 '-z, -x, y'
29 '-y, -z, x'
30 '-x, -y, z'
31 '-z, y, -x'
32 '-y, x, -z'
33 '-x, z, -y'
34 '-z, x, -y'
35 '-y, z, -x'
36 '-x, y, -z'
37 'z, -y, -x'
38 'y, -x, -z'
39 'x, -z, -y'
40 'z, -x, -y'
41 'y, -z, -x'
42 'x, -y, -z'
43 'z, y, x'
44 'y, x, z'
45 'x, z, y'
46 'z, x, y'
47 'y, z, x'
48 'x, y, z'
49 'z, y+1/2, -x+1/2'
50 'y, x+1/2, -z+1/2'
51 'x, z+1/2, -y+1/2'
52 'z, x+1/2, -y+1/2'
53 'y, z+1/2, -x+1/2'
54 'x, y+1/2, -z+1/2'
55 'z, -y+1/2, x+1/2'
56 'y, -x+1/2, z+1/2'
57 'x, -z+1/2, y+1/2'
58 'z, -x+1/2, y+1/2'
59 'y, -z+1/2, x+1/2'
60 'x, -y+1/2, z+1/2'
61 '-z, y+1/2, x+1/2'
62 '-y, x+1/2, z+1/2'
63 '-x, z+1/2, y+1/2'
64 '-z, x+1/2, y+1/2'
65 '-y, z+1/2, x+1/2'
66 '-x, y+1/2, z+1/2'
67 '-z, -y+1/2, -x+1/2'
68 '-y, -x+1/2, -z+1/2'
69 '-x, -z+1/2, -y+1/2'
70 '-z, -x+1/2, -y+1/2'
71 '-y, -z+1/2, -x+1/2'
72 '-x, -y+1/2, -z+1/2'
73 '-z, -y+1/2, x+1/2'
74 '-y, -x+1/2, z+1/2'
75 '-x, -z+1/2, y+1/2'
76 '-z, -x+1/2, y+1/2'
77 '-y, -z+1/2, x+1/2'
78 '-x, -y+1/2, z+1/2'
79 '-z, y+1/2, -x+1/2'
80 '-y, x+1/2, -z+1/2'
81 '-x, z+1/2, -y+1/2'
82 '-z, x+1/2, -y+1/2'
83 '-y, z+1/2, -x+1/2'
84 '-x, y+1/2, -z+1/2'
85 'z, -y+1/2, -x+1/2'
86 'y, -x+1/2, -z+1/2'
87 'x, -z+1/2, -y+1/2'
88 'z, -x+1/2, -y+1/2'
89 'y, -z+1/2, -x+1/2'
90 'x, -y+1/2, -z+1/2'
91 'z, y+1/2, x+1/2'
92 'y, x+1/2, z+1/2'
93 'x, z+1/2, y+1/2'
94 'z, x+1/2, y+1/2'
95 'y, z+1/2, x+1/2'
96 'x, y+1/2, z+1/2'
97 'z+1/2, y, -x+1/2'
98 'y+1/2, x, -z+1/2'
99 'x+1/2, z, -y+1/2'
100 'z+1/2, x, -y+1/2'
101 'y+1/2, z, -x+1/2'
102 'x+1/2, y, -z+1/2'
103 'z+1/2, -y, x+1/2'
104 'y+1/2, -x, z+1/2'
105 'x+1/2, -z, y+1/2'
106 'z+1/2, -x, y+1/2'
107 'y+1/2, -z, x+1/2'
108 'x+1/2, -y, z+1/2'
109 '-z+1/2, y, x+1/2'
110 '-y+1/2, x, z+1/2'
111 '-x+1/2, z, y+1/2'
112 '-z+1/2, x, y+1/2'
113 '-y+1/2, z, x+1/2'
114 '-x+1/2, y, z+1/2'
115 '-z+1/2, -y, -x+1/2'
116 '-y+1/2, -x, -z+1/2'
117 '-x+1/2, -z, -y+1/2'
118 '-z+1/2, -x, -y+1/2'
119 '-y+1/2, -z, -x+1/2'
120 '-x+1/2, -y, -z+1/2'
121 '-z+1/2, -y, x+1/2'
122 '-y+1/2, -x, z+1/2'
123 '-x+1/2, -z, y+1/2'
124 '-z+1/2, -x, y+1/2'
125 '-y+1/2, -z, x+1/2'
126 '-x+1/2, -y, z+1/2'
127 '-z+1/2, y, -x+1/2'
128 '-y+1/2, x, -z+1/2'
129 '-x+1/2, z, -y+1/2'
130 '-z+1/2, x, -y+1/2'
131 '-y+1/2, z, -x+1/2'
132 '-x+1/2, y, -z+1/2'
133 'z+1/2, -y, -x+1/2'
134 'y+1/2, -x, -z+1/2'
135 'x+1/2, -z, -y+1/2'
136 'z+1/2, -x, -y+1/2'
137 'y+1/2, -z, -x+1/2'
138 'x+1/2, -y, -z+1/2'
139 'z+1/2, y, x+1/2'
140 'y+1/2, x, z+1/2'
141 'x+1/2, z, y+1/2'
142 'z+1/2, x, y+1/2'
143 'y+1/2, z, x+1/2'
144 'x+1/2, y, z+1/2'
145 'z+1/2, y+1/2, -x'
146 'y+1/2, x+1/2, -z'
147 'x+1/2, z+1/2, -y'
148 'z+1/2, x+1/2, -y'
149 'y+1/2, z+1/2, -x'
150 'x+1/2, y+1/2, -z'
151 'z+1/2, -y+1/2, x'
152 'y+1/2, -x+1/2, z'
153 'x+1/2, -z+1/2, y'
154 'z+1/2, -x+1/2, y'
155 'y+1/2, -z+1/2, x'
156 'x+1/2, -y+1/2, z'
157 '-z+1/2, y+1/2, x'
158 '-y+1/2, x+1/2, z'
159 '-x+1/2, z+1/2, y'
160 '-z+1/2, x+1/2, y'
161 '-y+1/2, z+1/2, x'
162 '-x+1/2, y+1/2, z'
163 '-z+1/2, -y+1/2, -x'
164 '-y+1/2, -x+1/2, -z'
165 '-x+1/2, -z+1/2, -y'
166 '-z+1/2, -x+1/2, -y'
167 '-y+1/2, -z+1/2, -x'
168 '-x+1/2, -y+1/2, -z'
169 '-z+1/2, -y+1/2, x'
170 '-y+1/2, -x+1/2, z'
171 '-x+1/2, -z+1/2, y'
172 '-z+1/2, -x+1/2, y'
173 '-y+1/2, -z+1/2, x'
174 '-x+1/2, -y+1/2, z'
175 '-z+1/2, y+1/2, -x'
176 '-y+1/2, x+1/2, -z'
177 '-x+1/2, z+1/2, -y'
178 '-z+1/2, x+1/2, -y'
179 '-y+1/2, z+1/2, -x'
180 '-x+1/2, y+1/2, -z'
181 'z+1/2, -y+1/2, -x'
182 'y+1/2, -x+1/2, -z'
183 'x+1/2, -z+1/2, -y'
184 'z+1/2, -x+1/2, -y'
185 'y+1/2, -z+1/2, -x'
186 'x+1/2, -y+1/2, -z'
187 'z+1/2, y+1/2, x'
188 'y+1/2, x+1/2, z'
189 'x+1/2, z+1/2, y'
190 'z+1/2, x+1/2, y'
191 'y+1/2, z+1/2, x'
192 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Co0+ 0
Ni0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Co1 Co0+ 4 a 0 0 0 . 0.3 0
Ni1 Ni0+ 4 a 0 0 0 . 0.7 0
#End of TTdata_624443-ICSD，
onepiece001

引用回帖:
3楼: Originally posted by 星火abcd at 2019-05-20 19:18:07
#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_102567-ICSD
_database_code_ICSD 102567
_audit_creation_date 2004-10-01
_audit_update_reco ...

您好，不好意思前段时间没有看小木虫，感谢您提供的cif，有一个问题是我的CoNi合金比例是1:1，打开您给我的第二个cif文件后发现里面只有Co一种元素，没有Ni，是需要我自己添加元素更改参数么，如果需要的话应该怎么操作呢？麻烦您了，后期还想做DFT计算，所以想要一个准确的cif。
星火abcd

引用回帖:
4楼: Originally posted by onepiece001 at 2019-07-09 17:20:42
您好，不好意思前段时间没有看小木虫，感谢您提供的cif，有一个问题是我的CoNi合金比例是1:1，打开您给我的第二个cif文件后发现里面只有Co一种元素，没有Ni，是需要我自己添加元素更改参数么，如果需要的话应该怎么 ...

都有啊，我是发了几种结果。你说合金，你肯定要给出正确的成分，有时候还需要结构，我才能给你正确的cif文件啊。一个成分也可能有不同结构啊，相图里面没有你要的信息？
onepiece001

引用回帖:
5楼: Originally posted by 星火abcd at 2019-07-09 17:32:20
都有啊，我是发了几种结果。你说合金，你肯定要给出正确的成分，有时候还需要结构，我才能给你正确的cif文件啊。一个成分也可能有不同结构啊，相图里面没有你要的信息？...

就是我打开您给我的那个CoNi比例为1:1的cif文件后只显示有Co元素，没有Ni，我的成分比例是根据XRD的数据比对文献以及XPS的结果得出来的。

QQ截图20190709175558.png

QQ图片20190709175757.png
星火abcd

引用回帖:
6楼: Originally posted by onepiece001 at 2019-07-09 17:59:30
就是我打开您给我的那个CoNi比例为1:1的cif文件后只显示有Co元素，没有Ni，我的成分比例是根据XRD的数据比对文献以及XPS的结果得出来的。

QQ截图20190709175558.png

QQ图片20190709175757.png
...

我给了你好几种，你也不看看你的到底是哪种。到底晶格问题出在哪，我就不清楚了

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