CaTlSbS3
Alexandria ALEXAlex-ID: agm005026257 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_624_spg63
TlSbS2 CaS
2022-07-26 11:31:14.570250
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005026257).
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 agm005026257
data_agm005026257
_cell_length_a 5.13189
_cell_length_b 6.96422
_cell_length_c 10.67410
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 111.61986
_cell_volume 354.65032
_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
Ca1 Ca 0.00000 0.00000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.76549 0.53098 0.75000 1.00000
Tl2 Tl 0.23451 0.46902 0.25000 1.00000
Sb1 Sb 0.49554 0.99108 0.75000 1.00000
Sb2 Sb 0.50446 0.00892 0.25000 1.00000
S1 S 0.62662 0.25325 0.42675 1.00000
S2 S 0.37338 0.74675 0.57325 1.00000
S3 S 0.37338 0.74675 0.92675 1.00000
S4 S 0.62662 0.25325 0.07325 1.00000
S5 S 0.04910 0.09821 0.75000 1.00000
S6 S 0.95090 0.90179 0.25000 1.00000
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