Hg2BS3
Alexandria ALEXAlex-ID: agm003418014 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_960_spg15
BS2 Hg HgS
2022-02-12 15:48:34.787005
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418014).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003418014
data_agm003418014
_cell_length_a 6.45757
_cell_length_b 7.74107
_cell_length_c 6.41461
_cell_angle_alpha 102.87756
_cell_angle_beta 120.22180
_cell_angle_gamma 90.00000
_cell_volume 267.69906
_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 0.53416 0.58341 0.32719 1.00000
Hg2 Hg 0.79303 0.08341 0.32719 1.00000
Hg3 Hg 0.20697 0.91659 0.67281 1.00000
Hg4 Hg 0.46584 0.41659 0.67281 1.00000
B1 B 0.95820 0.75000 1.00000 1.00000
B2 B 0.04180 0.25000 0.00000 1.00000
S1 S 0.32593 0.25000 0.00000 1.00000
S2 S 0.67407 0.75000 1.00000 1.00000
S3 S 0.02529 0.34369 0.27632 1.00000
S4 S 0.74898 0.15631 0.72368 1.00000
S5 S 0.25102 0.84369 0.27632 1.00000
S6 S 0.97471 0.65631 0.72368 1.00000
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