TaSbS2
Alexandria ALEXAlex-ID: agm005803482 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1139_spg15
Sb TaS2
2023-07-13 15:12:29.906375
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803482).
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 agm005803482
data_agm005803482
_cell_length_a 3.31022
_cell_length_b 6.00565
_cell_length_c 8.93553
_cell_angle_alpha 83.42494
_cell_angle_beta 79.72415
_cell_angle_gamma 90.00184
_cell_volume 173.60132
_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
Ta1 Ta 0.04409 0.13149 0.30239 1.00000
Ta2 Ta 0.54434 0.70984 0.30246 1.00000
Sb1 Sb 0.16132 0.92043 0.80237 1.00000
Sb2 Sb 0.87352 0.42149 0.79836 1.00000
S1 S 0.62508 0.36995 0.14076 1.00000
S2 S 0.96940 0.47157 0.46449 1.00000
S3 S 0.44889 0.97510 0.49293 1.00000
S4 S 0.13290 0.86632 0.11199 1.00000
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