CsHgS14
Alexandria ALEXAlex-ID: agm005757233 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_128_spg74
CsS3 CsS10 HgS9
2023-07-24 04:42:23.657895
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757233).
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 agm005757233
data_agm005757233
_cell_length_a 13.83957
_cell_length_b 13.83957
_cell_length_c 13.83957
_cell_angle_alpha 154.48350
_cell_angle_beta 110.44288
_cell_angle_gamma 75.41982
_cell_volume 1056.64025
_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 0.67533 0.25000 0.42533 1.00000
Cs2 Cs 0.32467 0.75000 0.57467 1.00000
Hg1 Hg 0.00000 0.50000 0.00000 1.00000
Hg2 Hg 0.00000 0.00000 0.50000 1.00000
S1 S 0.58179 0.79457 0.78722 1.00000
S2 S 0.41821 0.20543 0.21278 1.00000
S3 S 0.50735 0.29457 0.21278 1.00000
S4 S 0.49265 0.70543 0.78722 1.00000
S5 S 0.04096 0.43077 0.61019 1.00000
S6 S 0.95904 0.56923 0.38981 1.00000
S7 S 0.32059 0.93077 0.38981 1.00000
S8 S 0.67941 0.06923 0.61019 1.00000
S9 S 0.24508 0.34107 0.90402 1.00000
S10 S 0.75492 0.65893 0.09598 1.00000
S11 S 0.93705 0.84107 0.09598 1.00000
S12 S 0.06295 0.15893 0.90402 1.00000
S13 S 0.75576 0.19197 0.05693 1.00000
S14 S 0.24424 0.30118 0.43621 1.00000
S15 S 0.63504 0.69197 0.43621 1.00000
S16 S 0.36496 0.80118 0.05693 1.00000
S17 S 0.24424 0.80803 0.94307 1.00000
S18 S 0.75576 0.69882 0.56379 1.00000
S19 S 0.36496 0.30803 0.56379 1.00000
S20 S 0.63504 0.19882 0.94307 1.00000
S21 S 0.35423 0.64157 0.21158 1.00000
S22 S 0.64577 0.85735 0.28734 1.00000
S23 S 0.92999 0.14157 0.28734 1.00000
S24 S 0.07001 0.35735 0.21158 1.00000
S25 S 0.64577 0.35843 0.78842 1.00000
S26 S 0.35423 0.14265 0.71266 1.00000
S27 S 0.07001 0.85843 0.71266 1.00000
S28 S 0.92999 0.64265 0.78842 1.00000
