SmTh(MgAu2)2
Alexandria ALEXAlex-ID: agm045809159 · 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
ABC2D4_450_spg12
SmTh2(MgAu2)3 SmMgAu2
2024-11-10 08:59:09.388711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045809159).
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 agm045809159
data_agm045809159
_cell_length_a 8.56627
_cell_length_b 8.56627
_cell_length_c 8.56627
_cell_angle_alpha 34.31589
_cell_angle_beta 34.31589
_cell_angle_gamma 34.31589
_cell_volume 178.17514
_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
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
Mg1 Mg 0.74797 0.74797 0.74797 1.00000
Mg2 Mg 0.25203 0.25203 0.25203 1.00000
Au1 Au 0.37219 0.37219 0.37219 1.00000
Au2 Au 0.87260 0.87260 0.87260 1.00000
Au3 Au 0.12740 0.12740 0.12740 1.00000
Au4 Au 0.62781 0.62781 0.62781 1.00000
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