Sm2Mn(GaCu4)3
Alexandria ALEXAlex-ID: agm004500330 · 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
AB2C3D12_96_spg166
SmGaCu4 Sm2Ga5Cu3 Cu Mn
2022-06-20 14:28:29.626164
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004500330).
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 agm004500330
data_agm004500330
_cell_length_a 10.64372
_cell_length_b 10.64372
_cell_length_c 10.64372
_cell_angle_alpha 31.83518
_cell_angle_beta 31.83518
_cell_angle_gamma 31.83518
_cell_volume 298.00936
_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 0.64416 0.64416 0.64416 1.00000
Sm2 Sm 0.35584 0.35584 0.35584 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.50000 0.00000 0.00000 1.00000
Ga2 Ga 0.00000 0.50000 0.00000 1.00000
Ga3 Ga 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.41396 0.41396 0.82779 1.00000
Cu2 Cu 0.90342 0.90342 0.38124 1.00000
Cu3 Cu 0.38124 0.90342 0.90342 1.00000
Cu4 Cu 0.82779 0.41396 0.41396 1.00000
Cu5 Cu 0.90342 0.38124 0.90342 1.00000
Cu6 Cu 0.41396 0.82779 0.41396 1.00000
Cu7 Cu 0.58604 0.58604 0.17221 1.00000
Cu8 Cu 0.09658 0.09658 0.61876 1.00000
Cu9 Cu 0.61876 0.09658 0.09658 1.00000
Cu10 Cu 0.17221 0.58604 0.58604 1.00000
Cu11 Cu 0.09658 0.61876 0.09658 1.00000
Cu12 Cu 0.58604 0.17221 0.58604 1.00000
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