Mg12Tl5Bi2
Alexandria ALEXAlex-ID: agm003371318 · 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_32_spg12
Mg2Tl MgTlBi Mg3Bi2
2022-02-07 03:18:40.953607
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003371318).
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 agm003371318
data_agm003371318
_cell_length_a 9.02708
_cell_length_b 8.66965
_cell_length_c 7.28839
_cell_angle_alpha 94.78837
_cell_angle_beta 90.00000
_cell_angle_gamma 121.37346
_cell_volume 484.67123
_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 0.85865 0.71730 0.12703 1.00000
Mg2 Mg 0.04706 0.60920 0.79949 1.00000
Mg3 Mg 0.56214 0.60920 0.79949 1.00000
Mg4 Mg 0.18763 0.79662 0.40230 1.00000
Mg5 Mg 0.60899 0.79662 0.40230 1.00000
Mg6 Mg 0.45543 0.91086 0.74776 1.00000
Mg7 Mg 0.54457 0.08914 0.25224 1.00000
Mg8 Mg 0.81237 0.20338 0.59770 1.00000
Mg9 Mg 0.39101 0.20338 0.59770 1.00000
Mg10 Mg 0.95294 0.39080 0.20051 1.00000
Mg11 Mg 0.43786 0.39080 0.20051 1.00000
Mg12 Mg 0.14135 0.28270 0.87297 1.00000
Tl1 Tl 0.23980 0.47960 0.52334 1.00000
Tl2 Tl 0.32812 0.65624 0.09216 1.00000
Tl3 Tl 0.00000 0.00000 0.50000 1.00000
Tl4 Tl 0.67188 0.34376 0.90784 1.00000
Tl5 Tl 0.76020 0.52040 0.47666 1.00000
Bi1 Bi 0.78180 0.00000 1.00000 1.00000
Bi2 Bi 0.21820 1.00000 0.00000 1.00000
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