Cs6GaSb4
Alexandria ALEXAlex-ID: agm006045697 · 空间群: P6_3mc (#186)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_8_spg186
Cs6GaSb3 Cs2GaSb2 CsSb
2023-10-04 07:32:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006045697).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006045697
data_agm006045697
_cell_length_a 9.09267
_cell_length_b 12.11926
_cell_length_c 12.11926
_cell_angle_alpha 119.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1156.57631
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.43335 0.71301 0.85651 1.00000
Cs2 Cs 0.43335 0.14349 0.28699 1.00000
Cs3 Cs 0.43335 0.14349 0.85651 1.00000
Cs4 Cs 0.93335 0.28699 0.14349 1.00000
Cs5 Cs 0.93335 0.85651 0.71301 1.00000
Cs6 Cs 0.93335 0.85651 0.14349 1.00000
Cs7 Cs 0.63476 0.94851 0.47425 1.00000
Cs8 Cs 0.63476 0.52575 0.05149 1.00000
Cs9 Cs 0.63476 0.52575 0.47425 1.00000
Cs10 Cs 0.13476 0.05149 0.52575 1.00000
Cs11 Cs 0.13476 0.47425 0.94851 1.00000
Cs12 Cs 0.13476 0.47425 0.52575 1.00000
Ga1 Ga 0.79884 0.33333 0.66667 1.00000
Ga2 Ga 0.29884 0.66667 0.33333 1.00000
Sb1 Sb 0.49466 0.33333 0.66667 1.00000
Sb2 Sb 0.99466 0.66667 0.33333 1.00000
Sb3 Sb 0.83150 0.59090 0.79545 1.00000
Sb4 Sb 0.83150 0.20455 0.40910 1.00000
Sb5 Sb 0.83150 0.20455 0.79545 1.00000
Sb6 Sb 0.33150 0.40910 0.20455 1.00000
Sb7 Sb 0.33150 0.79545 0.59090 1.00000
Sb8 Sb 0.33150 0.79545 0.20455 1.00000
