In2H4Br3
Alexandria ALEXAlex-ID: agm005653560 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_974_spg12
InH2Br3 InH2Br
2023-06-27 04:55:49.259215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653560).
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 agm005653560
data_agm005653560
_cell_length_a 5.51481
_cell_length_b 6.41683
_cell_length_c 8.27038
_cell_angle_alpha 55.59047
_cell_angle_beta 70.52639
_cell_angle_gamma 64.56446
_cell_volume 216.43219
_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
In1 In 0.77513 0.19174 0.25803 1.00000
In2 In 0.22489 0.80825 0.74196 1.00000
H1 H 0.34683 0.46263 0.84371 1.00000
H2 H 0.99136 0.46162 0.55566 1.00000
H3 H 0.00862 0.53839 0.44437 1.00000
H4 H 0.65317 0.53737 0.15629 1.00000
Br1 Br 0.67220 0.98277 0.67282 1.00000
Br2 Br 0.00001 0.99999 0.99999 1.00000
Br3 Br 0.32779 0.01725 0.32717 1.00000
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