Hg(SbAs2)4
Alexandria ALEXAlex-ID: agm097698366 · 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
AB4C8_543_spg12
SbAs Hg As
2025-06-02 10:07:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097698366).
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 agm097698366
data_agm097698366
_cell_length_a 5.36457
_cell_length_b 9.68448
_cell_length_c 8.73404
_cell_angle_alpha 125.69771
_cell_angle_beta 89.43351
_cell_angle_gamma 87.51245
_cell_volume 367.80743
_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 0.34960 0.90593 0.93041 1.00000
Sb1 Sb 0.84266 0.02355 0.99176 1.00000
Sb2 Sb 0.11178 0.98594 0.46777 1.00000
Sb3 Sb 0.01379 0.49551 0.04795 1.00000
Sb4 Sb 0.01642 0.52263 0.51146 1.00000
As1 As 0.36162 0.26205 0.37100 1.00000
As2 As 0.42019 0.16780 0.75235 1.00000
As3 As 0.31702 0.67014 0.34651 1.00000
As4 As 0.36689 0.59907 0.89397 1.00000
As5 As 0.68677 0.35980 0.23418 1.00000
As6 As 0.61893 0.33477 0.64587 1.00000
As7 As 0.64597 0.73973 0.16484 1.00000
As8 As 0.74835 0.93308 0.64193 1.00000
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