CsHgSbS3
Alexandria ALEXAlex-ID: agm005035448 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_529_spg11
CsSbS2 HgS
2022-07-07 08:38:28.330277
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035448).
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
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# CIF generated by HEAS from Alexandria entry agm005035448
data_agm005035448
_cell_length_a 4.17722
_cell_length_b 9.51635
_cell_length_c 10.40479
_cell_angle_alpha 104.09725
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 401.15346
_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 0.25000 0.17308 0.22306 1.00000
Cs2 Cs 0.75000 0.82692 0.77694 1.00000
Hg1 Hg 0.25000 0.11868 0.61247 1.00000
Hg2 Hg 0.75000 0.88132 0.38753 1.00000
Sb1 Sb 0.25000 0.64413 0.12713 1.00000
Sb2 Sb 0.75000 0.35587 0.87287 1.00000
S1 S 0.75000 0.83363 0.13090 1.00000
S2 S 0.25000 0.16637 0.86910 1.00000
S3 S 0.25000 0.81765 0.50320 1.00000
S4 S 0.75000 0.18235 0.49680 1.00000
S5 S 0.75000 0.43038 0.11583 1.00000
S6 S 0.25000 0.56962 0.88417 1.00000
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