求助 XRD标准卡片PDF,最好是γ-CsPbI3 (#264725) 返回小木虫查看更多
# generated using pymatgen data_CsPbI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87871375 _cell_length_b 10.81190876 _cell_length_c 18.21317417 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPbI3 _chemical_formula_sum 'Cs4 Pb4 I12' _cell_volume 960.71229821 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750000 0.581606 0.172203 1 Cs Cs1 1 0.250000 0.418394 0.827797 1 Cs Cs2 1 0.750000 0.081606 0.327797 1 Cs Cs3 1 0.250000 0.918394 0.672203 1 Pb Pb4 1 0.250000 0.661221 0.439206 1 Pb Pb5 1 0.750000 0.338779 0.560794 1 Pb Pb6 1 0.250000 0.161221 0.060794 1 Pb Pb7 1 0.750000 0.838779 0.939206 1 I I8 1 0.750000 0.836222 0.500604 1 I I9 1 0.250000 0.163778 0.499396 1 I I10 1 0.750000 0.336222 0.999396 1 I I11 1 0.250000 0.663778 0.000604 1 I I12 1 0.250000 0.528690 0.611645 1 I I13 1 0.750000 0.471310 0.388355 1 I I14 1 0.250000 0.028690 0.888355 1 I I15 1 0.750000 0.971310 0.111645 1 I I16 1 0.250000 0.797225 0.288475 1 I I17 1 0.750000 0.202775 0.711525 1 I I18 1 0.250000 0.297225 0.211525 1 I I19 1 0.750000 0.702775 0.788475 1,
copy the above text and save it as .cif in notepad
我能问问 卡片怎么用啊 我用的是jade
楼主有立方相的么,可以分享一个立方相嘛
# generated using pymatgen
data_CsPbI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87871375
_cell_length_b 10.81190876
_cell_length_c 18.21317417
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPbI3
_chemical_formula_sum 'Cs4 Pb4 I12'
_cell_volume 960.71229821
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.750000 0.581606 0.172203 1
Cs Cs1 1 0.250000 0.418394 0.827797 1
Cs Cs2 1 0.750000 0.081606 0.327797 1
Cs Cs3 1 0.250000 0.918394 0.672203 1
Pb Pb4 1 0.250000 0.661221 0.439206 1
Pb Pb5 1 0.750000 0.338779 0.560794 1
Pb Pb6 1 0.250000 0.161221 0.060794 1
Pb Pb7 1 0.750000 0.838779 0.939206 1
I I8 1 0.750000 0.836222 0.500604 1
I I9 1 0.250000 0.163778 0.499396 1
I I10 1 0.750000 0.336222 0.999396 1
I I11 1 0.250000 0.663778 0.000604 1
I I12 1 0.250000 0.528690 0.611645 1
I I13 1 0.750000 0.471310 0.388355 1
I I14 1 0.250000 0.028690 0.888355 1
I I15 1 0.750000 0.971310 0.111645 1
I I16 1 0.250000 0.797225 0.288475 1
I I17 1 0.750000 0.202775 0.711525 1
I I18 1 0.250000 0.297225 0.211525 1
I I19 1 0.750000 0.702775 0.788475 1,
copy the above text and save it as .cif in notepad
多谢
我能问问 卡片怎么用啊 我用的是jade
楼主有立方相的么,可以分享一个立方相嘛