Ca(HgSb)3
Alexandria ALEXAlex-ID: agm005403391 · 空间群: Pm-3n (#223)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_138_spg223
CaSb2 Sb Hg
2022-10-02 23:21:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005403391).
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 agm005403391
data_agm005403391
_cell_length_a 7.98124
_cell_length_b 7.98124
_cell_length_c 7.98124
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 508.40563
_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
Sb1 Sb 0.00000 0.25000 0.50000 1.00000
Sb2 Sb 0.00000 0.75000 0.50000 1.00000
Sb3 Sb 0.50000 0.00000 0.75000 1.00000
Sb4 Sb 0.75000 0.50000 0.00000 1.00000
Sb5 Sb 0.50000 0.00000 0.25000 1.00000
Sb6 Sb 0.25000 0.50000 0.00000 1.00000
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.25000 0.00000 0.50000 1.00000
Hg2 Hg 0.00000 0.50000 0.25000 1.00000
Hg3 Hg 0.50000 0.75000 0.00000 1.00000
Hg4 Hg 0.75000 0.00000 0.50000 1.00000
Hg5 Hg 0.00000 0.50000 0.75000 1.00000
Hg6 Hg 0.50000 0.25000 0.00000 1.00000
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