Mg2Zr2Au3
Alexandria ALEXAlex-ID: agm009869736 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_247_spg12
Mg2Au MgZrAu2 Zr3Au
2024-03-28 22:18:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009869736).
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 agm009869736
data_agm009869736
_cell_length_a 4.71663
_cell_length_b 4.71663
_cell_length_c 7.72984
_cell_angle_alpha 71.88667
_cell_angle_beta 71.88667
_cell_angle_gamma 60.26675
_cell_volume 139.34106
_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 0.13490 0.13490 0.59740 1.00000
Mg2 Mg 0.86510 0.86510 0.40260 1.00000
Zr1 Zr 0.71172 0.71172 0.86412 1.00000
Zr2 Zr 0.28828 0.28828 0.13588 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
Au2 Au 0.56455 0.56455 0.30260 1.00000
Au3 Au 0.43545 0.43545 0.69740 1.00000
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