HgS5Br3
Alexandria ALEXAlex-ID: agm072575993 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1153_spg1
S5Br2 Hg(S3Br)2 HgBr2
2024-09-25 01:23:00.327924
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072575993).
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 agm072575993
data_agm072575993
_cell_length_a 7.62169
_cell_length_b 4.64239
_cell_length_c 11.16714
_cell_angle_alpha 94.00780
_cell_angle_beta 51.90212
_cell_angle_gamma 90.34609
_cell_volume 309.84024
_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
Hg1 Hg 0.02184 0.68966 0.39523 1.00000
S1 S 0.70107 0.10186 0.00311 1.00000
S2 S 0.18906 0.13116 0.89638 1.00000
S3 S 0.89597 0.20451 0.77910 1.00000
S4 S 0.20445 0.04341 0.70532 1.00000
S5 S 0.88069 0.34769 0.05091 1.00000
Br1 Br 0.22130 0.63925 0.10785 1.00000
Br2 Br 0.64100 0.67201 0.65389 1.00000
Br3 Br 0.24470 0.17032 0.40830 1.00000
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