TaBi(H3Os)2
Alexandria ALEXAlex-ID: agm007706345 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_561_spg15
BiH2 BiH9 Ta2H2Os TaOs7
2024-05-29 08:04:06.427370
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007706345).
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 agm007706345
data_agm007706345
_cell_length_a 7.25363
_cell_length_b 7.25363
_cell_length_c 4.51101
_cell_angle_alpha 72.57624
_cell_angle_beta 72.57624
_cell_angle_gamma 84.50788
_cell_volume 216.06180
_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 0.11513 0.88487 0.75000 1.00000
Ta2 Ta 0.88487 0.11513 0.25000 1.00000
Bi1 Bi 0.64212 0.35788 0.75000 1.00000
Bi2 Bi 0.35788 0.64212 0.25000 1.00000
H1 H 0.62834 0.03150 0.21955 1.00000
H2 H 0.96850 0.37166 0.28045 1.00000
H3 H 0.37166 0.96850 0.78045 1.00000
H4 H 0.03150 0.62834 0.71955 1.00000
H5 H 0.73087 0.73014 0.25902 1.00000
H6 H 0.26986 0.26913 0.24098 1.00000
H7 H 0.26913 0.26986 0.74098 1.00000
H8 H 0.73014 0.73087 0.75902 1.00000
H9 H 0.62964 0.03081 0.60586 1.00000
H10 H 0.96919 0.37036 0.89414 1.00000
H11 H 0.37036 0.96919 0.39414 1.00000
H12 H 0.03081 0.62964 0.10586 1.00000
Os1 Os 0.93673 0.73208 0.40943 1.00000
Os2 Os 0.26792 0.06327 0.09057 1.00000
Os3 Os 0.06327 0.26792 0.59057 1.00000
Os4 Os 0.73208 0.93673 0.90943 1.00000
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