Bi3As2H9
Alexandria ALEXAlex-ID: agm006196330 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_426_spg156
AsH9 AsH Bi
2023-12-24 18:35:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196330).
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 agm006196330
data_agm006196330
_cell_length_a 4.38160
_cell_length_b 4.38160
_cell_length_c 15.41835
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 256.35044
_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
H1 H 0.83283 0.66565 0.26213 1.00000
H2 H 0.83283 0.16717 0.26213 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.16717 0.83283 0.73787 1.00000
H5 H 0.66565 0.83283 0.73787 1.00000
H6 H 0.33435 0.16717 0.26213 1.00000
H7 H 0.16717 0.33435 0.73787 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
As1 As 0.33333 0.66667 0.79547 1.00000
As2 As 0.66667 0.33333 0.20453 1.00000
Bi1 Bi 0.33333 0.66667 0.44478 1.00000
Bi2 Bi 0.00000 0.00000 0.00000 1.00000
Bi3 Bi 0.66667 0.33333 0.55522 1.00000
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