Mg12Bi5Sb2
Alexandria ALEXAlex-ID: agm005672135 · 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
A2B5C12_119_spg12
Mg3Bi2 Mg Mg3Sb2
2023-06-25 23:08:40.772335
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672135).
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 agm005672135
data_agm005672135
_cell_length_a 8.37045
_cell_length_b 8.59147
_cell_length_c 9.40943
_cell_angle_alpha 102.70245
_cell_angle_beta 90.00000
_cell_angle_gamma 119.15259
_cell_volume 571.91842
_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
Mg1 Mg 0.91194 0.82387 0.15933 1.00000
Mg2 Mg 0.12538 0.62788 0.88913 1.00000
Mg3 Mg 0.50251 0.62788 0.88913 1.00000
Mg4 Mg 0.06080 0.68396 0.41387 1.00000
Mg5 Mg 0.62316 0.68396 0.41387 1.00000
Mg6 Mg 0.50619 0.01239 0.82667 1.00000
Mg7 Mg 0.49381 0.98761 0.17333 1.00000
Mg8 Mg 0.93920 0.31604 0.58613 1.00000
Mg9 Mg 0.37684 0.31604 0.58613 1.00000
Mg10 Mg 0.87462 0.37212 0.11087 1.00000
Mg11 Mg 0.49749 0.37212 0.11087 1.00000
Mg12 Mg 0.08806 0.17613 0.84067 1.00000
Bi1 Bi 0.32573 0.65146 0.60609 1.00000
Bi2 Bi 0.29515 0.59030 0.17135 1.00000
Bi3 Bi 0.00000 0.00000 0.50000 1.00000
Bi4 Bi 0.70485 0.40970 0.82865 1.00000
Bi5 Bi 0.67427 0.34854 0.39391 1.00000
Sb1 Sb 0.78031 0.00000 0.00000 1.00000
Sb2 Sb 0.21969 1.00000 1.00000 1.00000
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