Hg3(SbBr)2
Alexandria ALEXAlex-ID: agm003304525 · 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
A2B2C3_246_spg2
Hg6Sb5Br7 Hg Sb
2022-01-23 05:42:04.874461
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003304525).
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 agm003304525
data_agm003304525
_cell_length_a 4.93430
_cell_length_b 6.79010
_cell_length_c 10.07827
_cell_angle_alpha 111.72164
_cell_angle_beta 98.80152
_cell_angle_gamma 114.84420
_cell_volume 264.91244
_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 0.00000 0.00000 0.00000 1.00000
Hg2 Hg 0.79099 0.58099 0.32648 1.00000
Hg3 Hg 0.20901 0.41901 0.67352 1.00000
Sb1 Sb 0.59952 0.33585 0.01698 1.00000
Sb2 Sb 0.40048 0.66415 0.98302 1.00000
Br1 Br 0.98296 0.81417 0.62285 1.00000
Br2 Br 0.01704 0.18583 0.37715 1.00000
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