TaSbSe2
Alexandria ALEXAlex-ID: agm005802796 · 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
ABC2_9588_spg2
Sb TaSe2
2023-07-13 11:58:37.737900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802796).
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 agm005802796
data_agm005802796
_cell_length_a 3.39257
_cell_length_b 6.23908
_cell_length_c 9.11060
_cell_angle_alpha 96.46275
_cell_angle_beta 93.69765
_cell_angle_gamma 89.95687
_cell_volume 191.21101
_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 0.03630 0.24937 0.72861 1.00000
Ta2 Ta 0.52779 0.65811 0.72707 1.00000
Sb1 Sb 0.28244 0.95392 0.22794 1.00000
Sb2 Sb 0.28235 0.45356 0.22785 1.00000
Se1 Se 0.06827 0.90536 0.89231 1.00000
Se2 Se 0.00156 0.50322 0.52555 1.00000
Se3 Se 0.56253 0.40422 0.93012 1.00000
Se4 Se 0.49582 0.00214 0.56336 1.00000
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