Cu3SbS2
Alexandria ALEXAlex-ID: agm003430438 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1593_spg12
CuSbS2 Cu
2022-02-14 23:34:16.338530
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003430438).
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 agm003430438
data_agm003430438
_cell_length_a 3.80419
_cell_length_b 5.94129
_cell_length_c 10.71672
_cell_angle_alpha 107.15771
_cell_angle_beta 100.22350
_cell_angle_gamma 90.00000
_cell_volume 227.40970
_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
Cu1 Cu 0.27269 0.34712 0.54538 1.00000
Cu2 Cu 0.05274 0.91461 0.10547 1.00000
Cu3 Cu 0.38726 0.68591 0.77451 1.00000
Cu4 Cu 0.72731 0.65288 0.45462 1.00000
Cu5 Cu 0.61274 0.31409 0.22549 1.00000
Cu6 Cu 0.94726 0.08539 0.89453 1.00000
Sb1 Sb 0.37458 0.18640 0.74916 1.00000
Sb2 Sb 0.62542 0.81360 0.25084 1.00000
S1 S 0.28655 0.76804 0.57310 1.00000
S2 S 0.71345 0.23196 0.42690 1.00000
S3 S 0.94407 0.69251 0.88814 1.00000
S4 S 0.05593 0.30749 0.11186 1.00000
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