Mg2Si2GeRh5
Alexandria ALEXAlex-ID: agm005129556 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_50_spg127
Mg(Si2Rh3)2 MgGeRh2 Mg2SiRh3 MgGeRh
2022-07-14 22:51:59.801232
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005129556).
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 agm005129556
data_agm005129556
_cell_length_a 3.32863
_cell_length_b 9.46815
_cell_length_c 9.46815
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 298.39804
_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 0.00000 0.67059 0.17059 1.00000
Mg2 Mg 0.00000 0.32941 0.82941 1.00000
Mg3 Mg 0.00000 0.17059 0.32941 1.00000
Mg4 Mg 0.00000 0.82941 0.67059 1.00000
Si1 Si 0.00000 0.12904 0.62904 1.00000
Si2 Si 0.00000 0.87096 0.37096 1.00000
Si3 Si 0.00000 0.62904 0.87096 1.00000
Si4 Si 0.00000 0.37096 0.12904 1.00000
Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Ge2 Ge 0.00000 0.50000 0.50000 1.00000
Rh1 Rh 0.50000 0.20238 0.07494 1.00000
Rh2 Rh 0.50000 0.79762 0.92506 1.00000
Rh3 Rh 0.50000 0.07494 0.79762 1.00000
Rh4 Rh 0.50000 0.70238 0.42506 1.00000
Rh5 Rh 0.50000 0.92506 0.20238 1.00000
Rh6 Rh 0.50000 0.29762 0.57494 1.00000
Rh7 Rh 0.50000 0.57494 0.70238 1.00000
Rh8 Rh 0.50000 0.42506 0.29762 1.00000
Rh9 Rh 0.50000 0.50000 0.00000 1.00000
Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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