Sm2Fe4Si3P
Alexandria ALEXAlex-ID: agm044123647 · 空间群: P4mm (#99)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D4_123_spg99
Fe3Si Sm(FeSi)2 SmP FeSi
2024-11-28 02:23:03.740356
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044123647).
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 agm044123647
data_agm044123647
_cell_length_a 3.95703
_cell_length_b 3.95703
_cell_length_c 9.65452
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 151.17142
_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 0.00054 1.00000
Sm2 Sm 0.50000 0.50000 0.50136 1.00000
Fe1 Fe 0.00000 0.50000 0.24469 1.00000
Fe2 Fe 0.50000 0.00000 0.75220 1.00000
Fe3 Fe 0.50000 0.00000 0.24469 1.00000
Fe4 Fe 0.00000 0.50000 0.75220 1.00000
Si1 Si 0.00000 0.00000 0.63662 1.00000
Si2 Si 0.00000 0.00000 0.36468 1.00000
Si3 Si 0.50000 0.50000 0.86422 1.00000
P1 P 0.50000 0.50000 0.13879 1.00000
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