SbHBr
Alexandria ALEXAlex-ID: agm005686285 · 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
ABC_629_spg2
SbH3 Sb SbBr3
2023-06-17 13:50:46.452147
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686285).
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 agm005686285
data_agm005686285
_cell_length_a 5.07182
_cell_length_b 7.72979
_cell_length_c 4.56140
_cell_angle_alpha 96.98667
_cell_angle_beta 101.41448
_cell_angle_gamma 79.44026
_cell_volume 171.64245
_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
Sb1 Sb 0.55545 0.20165 0.70576 1.00000
Sb2 Sb 0.26281 0.90222 0.58301 1.00000
H1 H 0.09259 0.99416 0.88201 1.00000
H2 H 0.72569 0.10962 0.40679 1.00000
Br1 Br 0.17887 0.38488 0.34639 1.00000
Br2 Br 0.63976 0.71926 0.94255 1.00000
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