Th3Bi2Os
Alexandria ALEXAlex-ID: agm005753085 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_103_spg139
Th4Bi3Os Th5Bi3Os ThOs2
2023-08-24 02:24:20.591510
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753085).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005753085
data_agm005753085
_cell_length_a 4.45973
_cell_length_b 4.45976
_cell_length_c 10.01200
_cell_angle_alpha 102.86851
_cell_angle_beta 102.86856
_cell_angle_gamma 90.00152
_cell_volume 188.99672
_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
Th1 Th 0.93404 0.93591 0.87397 1.00000
Th2 Th 0.29453 0.29583 0.59443 1.00000
Th3 Th 0.57407 0.57535 0.15349 1.00000
Bi1 Bi 0.11365 0.11491 0.23265 1.00000
Bi2 Bi 0.75495 0.75622 0.51525 1.00000
Os1 Os 0.43413 0.43590 0.87396 1.00000
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