GaFe2Ni3
Alexandria ALEXAlex-ID: agm017483149 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1177_spg12
FeNi GaNi2 Fe
2025-04-13 20:35:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017483149).
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 agm017483149
data_agm017483149
_cell_length_a 4.36802
_cell_length_b 5.12905
_cell_length_c 6.24823
_cell_angle_alpha 90.00000
_cell_angle_beta 91.45595
_cell_angle_gamma 90.00000
_cell_volume 139.93883
_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
Ga1 Ga 0.67546 0.00000 0.82727 1.00000
Ga2 Ga 0.32454 0.00000 0.17273 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.50000 1.00000
Fe3 Fe 0.66906 0.50000 0.82972 1.00000
Fe4 Fe 0.33094 0.50000 0.17028 1.00000
Ni1 Ni 0.17253 0.74537 0.83282 1.00000
Ni2 Ni 0.50000 0.25283 0.50000 1.00000
Ni3 Ni 0.82747 0.25463 0.16718 1.00000
Ni4 Ni 0.17253 0.25463 0.83282 1.00000
Ni5 Ni 0.82747 0.74537 0.16718 1.00000
Ni6 Ni 0.50000 0.74717 0.50000 1.00000
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