BeHgAs
Alexandria ALEXAlex-ID: agm005643403 · 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
ABC_9540_spg12
As Hg Be3As2
2023-06-16 22:06:16.376622
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643403).
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 agm005643403
data_agm005643403
_cell_length_a 3.32426
_cell_length_b 3.32426
_cell_length_c 13.17646
_cell_angle_alpha 101.54510
_cell_angle_beta 87.36742
_cell_angle_gamma 112.87758
_cell_volume 131.35921
_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
Be1 Be 0.32405 0.21768 0.54174 1.00000
Be2 Be 0.67595 0.78232 0.45826 1.00000
Hg1 Hg 0.23032 0.65470 0.88502 1.00000
Hg2 Hg 0.76968 0.34530 0.11498 1.00000
As1 As 0.29623 0.06992 0.36615 1.00000
As2 As 0.70377 0.93008 0.63385 1.00000
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