CsCuS6
Alexandria ALEXAlex-ID: agm005244635 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_200_spg2
CsCuS6
2022-12-13 09:25:31.964601
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244635).
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 agm005244635
data_agm005244635
_cell_length_a 7.56755
_cell_length_b 11.31577
_cell_length_c 11.38214
_cell_angle_alpha 74.72705
_cell_angle_beta 83.62319
_cell_angle_gamma 77.27168
_cell_volume 915.69452
_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 0.83121 0.69456 0.58421 1.00000
Cs2 Cs 0.16879 0.30544 0.41579 1.00000
Cs3 Cs 0.67509 0.31061 0.92844 1.00000
Cs4 Cs 0.32491 0.68939 0.07156 1.00000
Cu1 Cu 0.60021 0.49514 0.39110 1.00000
Cu2 Cu 0.39979 0.50486 0.60890 1.00000
Cu3 Cu 0.13934 0.51170 0.86804 1.00000
Cu4 Cu 0.86066 0.48830 0.13196 1.00000
S1 S 0.36340 0.61357 0.76010 1.00000
S2 S 0.63660 0.38643 0.23990 1.00000
S3 S 0.19877 0.79388 0.72808 1.00000
S4 S 0.80123 0.20612 0.27192 1.00000
S5 S 0.32079 0.91383 0.59399 1.00000
S6 S 0.67921 0.08617 0.40601 1.00000
S7 S 0.22210 0.91636 0.42677 1.00000
S8 S 0.77790 0.08364 0.57323 1.00000
S9 S 0.39943 0.78581 0.35413 1.00000
S10 S 0.60057 0.21419 0.64587 1.00000
S11 S 0.68769 0.38465 0.58653 1.00000
S12 S 0.31231 0.61535 0.41347 1.00000
S13 S 0.16110 0.40827 0.71474 1.00000
S14 S 0.83890 0.59173 0.28526 1.00000
S15 S 0.09480 0.23115 0.74849 1.00000
S16 S 0.90520 0.76885 0.25151 1.00000
S17 S 0.26829 0.10227 0.87039 1.00000
S18 S 0.73171 0.89773 0.12961 1.00000
S19 S 0.15861 0.10569 0.04644 1.00000
S20 S 0.84139 0.89431 0.95356 1.00000
S21 S 0.71400 0.78538 0.88413 1.00000
S22 S 0.28600 0.21462 0.11587 1.00000
S23 S 0.84536 0.59759 0.92972 1.00000
S24 S 0.15464 0.40241 0.07028 1.00000
