Mg2GaAu6
Alexandria ALEXAlex-ID: agm005723063 · 空间群: P4_2/mnm (#136)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_659_spg136
MgGaAu2 MgAu3 Ga2Au
2023-07-08 15:11:36.092666
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005723063).
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 agm005723063
data_agm005723063
_cell_length_a 4.39340
_cell_length_b 8.50992
_cell_length_c 8.51106
_cell_angle_alpha 90.00001
_cell_angle_beta 89.99511
_cell_angle_gamma 89.99999
_cell_volume 318.20740
_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 0.99998 0.29832 0.79832 1.00000
Mg2 Mg 0.50002 0.79832 0.70168 1.00000
Mg3 Mg 0.49998 0.20168 0.29832 1.00000
Mg4 Mg 0.00002 0.70168 0.20168 1.00000
Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Ga2 Ga 0.00000 0.00000 0.50000 1.00000
Au1 Au 0.00002 0.02983 0.17272 1.00000
Au2 Au 0.00005 0.67271 0.52982 1.00000
Au3 Au 0.00004 0.62867 0.87134 1.00000
Au4 Au 0.49996 0.12867 0.62866 1.00000
Au5 Au 0.49995 0.17271 0.97018 1.00000
Au6 Au 0.49998 0.52983 0.32728 1.00000
Au7 Au 0.99998 0.97017 0.82728 1.00000
Au8 Au 0.99995 0.32729 0.47018 1.00000
Au9 Au 0.99996 0.37133 0.12866 1.00000
Au10 Au 0.50004 0.87133 0.37134 1.00000
Au11 Au 0.50005 0.82729 0.02982 1.00000
Au12 Au 0.50002 0.47017 0.67272 1.00000
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