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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Vasp&MedeA » 空間群bilbao crystallographic server網站的困擾
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skydark

木虫 (正式写手)

[求助] 空間群bilbao crystallographic server網站的困擾

bilbao crystallographic server ?W????????
??????????????????g??????  ?? E C2x C2y C2z I ?????
???????ǹ??????????g???? ?o???Bi2Se3 space group no 166 ??? ???? space group no 64
?????īI????????

????и????????????  ??bilbao crystallographic server?e??, ????īI???e?  ???????????e????

Bi2Se3 ?īI :   http://journals.aps.org/prb/pdf/10.1103/PhysRevB.82.045122
????   ?īI :     http://journals.aps.org/prb/pdf/10.1103/PhysRevB.90.115439

bilbao crystallographic server??W?:
http://www.cryst.ehu.es/
??bilbao crystallographic server?????
?c?x Representation Theory Applications??????
REPRES        Space Groups Representations
??? ???x??space group?????Y?^??  64  ??  166, ??? next
????x GM (gamma point) ,  ??????????????°? continue
????????? continue
????????F????g??????

?????īI????  ???l?Fbilbao crystallographic server??????īI???????????
????Bi2Se3??generators ????? E , R3 , R2 , I
??bilbao crystallographic server?@?F????4??generators ?? ??2???@????? R3 (??????3?? E, R2 ,I ???]???})

?????????4??generators ????????????}  
???īI???f?? ?@y?S???D180?????? ???????????translation?????.........

???λ????????n??  ???x!!!
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1楼 2015-02-14 16:48:01
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iamikaruk

木虫 (著名写手)
???????:
7?: Originally posted by skydark at 2015-02-21 23:25:06
??????  ??icsd????????N????
???X?????????
hexagonal???2??generator ?????
0 -1  0
1 -1  0
0  0  1
??????????
-1  -1   0
1   0   0
0   0   1...

#(C) 2014 by Fachinformationszentrum Karlsruhe.  All rights reserved.
data_165226-ICSD
_database_code_ICSD 165226
_audit_creation_date 2010-02-01
_audit_update_record 2013-02-01
_chemical_name_systematic 'Bismuth selenide'
_chemical_formula_structural 'Bi2 Se3'
_chemical_formula_sum 'Bi2 Se3'
_chemical_name_structure_type Bi2Te3
_exptl_crystal_density_diffrn 7.7
_publ_section_title

;
X-ray diffraction and (119)Sn Moessbauer spectroscopy study of a new phase in
the (Bi2 Se3) - (Sn Se) system: Sn Bi4 Se7
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Inorganic Chemistry' 1999 38 2131 2135 INOCAJ
loop_
_publ_author_name
'Perez Vicente, C.'
'Tirado, J.L.'
'Adouby, K.'
'Jumas, J.C.'
'Abba Toure, A.'
'Kra, G.'
_cell_length_a 4.1355(5)
_cell_length_b 4.1355(5)
_cell_length_c 28.615(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 423.82
_cell_formula_units_Z 3
_symmetry_space_group_name_H-M 'R -3 m H'
_symmetry_Int_Tables_number 166
_refine_ls_R_factor_all 0.1091
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y+2/3, -y+1/3, -z+1/3'
14 '-x+2/3, -x+y+1/3, -z+1/3'
15 'y+2/3, x+1/3, -z+1/3'
16 'x-y+2/3, x+1/3, -z+1/3'
17 'y+2/3, -x+y+1/3, -z+1/3'
18 '-x+2/3, -y+1/3, -z+1/3'
19 '-x+y+2/3, y+1/3, z+1/3'
20 'x+2/3, x-y+1/3, z+1/3'
21 '-y+2/3, -x+1/3, z+1/3'
22 '-x+y+2/3, -x+1/3, z+1/3'
23 '-y+2/3, x-y+1/3, z+1/3'
24 'x+2/3, y+1/3, z+1/3'
25 'x-y+1/3, -y+2/3, -z+2/3'
26 '-x+1/3, -x+y+2/3, -z+2/3'
27 'y+1/3, x+2/3, -z+2/3'
28 'x-y+1/3, x+2/3, -z+2/3'
29 'y+1/3, -x+y+2/3, -z+2/3'
30 '-x+1/3, -y+2/3, -z+2/3'
31 '-x+y+1/3, y+2/3, z+2/3'
32 'x+1/3, x-y+2/3, z+2/3'
33 '-y+1/3, -x+2/3, z+2/3'
34 '-x+y+1/3, -x+2/3, z+2/3'
35 '-y+1/3, x-y+2/3, z+2/3'
36 'x+1/3, y+2/3, z+2/3'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3
Se2- -2
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
Bi1 Bi3+ 6 c 0 0 0.4006(1) . 1. 0
Se1 Se2- 3 a 0 0 0 . 1. 0
Se2 Se2- 6 c 0 0 0.2109(2) . 1. 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Bi1 Bi3+ 0.005(3) 0.005(3) 0.00109(5) 0.0025(15) 0. 0.
Se1 Se2- 0.036(9) 0.036(9) 0.0010(2) 0.018(5) 0. 0.
Se2 Se2- 0.016(8) 0.016(8) 0.0011(1) 0.008(4) 0. 0.
#End of TTdata_165226-ICSD
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8楼2015-02-22 00:07:55
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iamikaruk

木虫 (著名写手)
因为是hexagonal或rhombohedral的不同吧？
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2楼2015-02-21 02:54:43
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skydark

木虫 (正式写手)
???????:
2?: Originally posted by iamikaruk at 2015-02-21 02:54:43
?????hexagonal??rhombohedral???????

?????????_????????
hexagonal??Bi2Se3??bravais lattice,  rhombohedral ??Bi2Se3??primitive unit cell
????_????????
bilbao crystallographic server?W???o?????D??????????hexagonal??lattice vector?????
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3楼2015-02-21 03:56:23
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iamikaruk

木虫 (著名写手)
???????:
3?: Originally posted by skydark at 2015-02-21 03:56:23
?????????_????????
hexagonal??Bi2Se3??bravais lattice,  rhombohedral ??Bi2Se3??primitive unit cell
????_????????
bilbao crystallographic server?W???o?????D??????????hexagonal??latti ...

?????????????????????????????????????rhombohedral??
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4楼2015-02-21 08:14:00
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