ScGa3Fe8
Alexandria ALEXAlex-ID: agm006017969 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_203_spg156
Sc(GaFe)6 Fe ScFe2
2023-09-12 12:01:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006017969).
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 agm006017969
data_agm006017969
_cell_length_a 4.83599
_cell_length_b 4.83599
_cell_length_c 7.76768
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 157.32353
_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
Sc1 Sc 0.00000 0.00000 0.56516 1.00000
Ga1 Ga 0.66667 0.33333 0.44127 1.00000
Ga2 Ga 0.66667 0.33333 0.06263 1.00000
Ga3 Ga 0.00000 0.00000 0.93649 1.00000
Fe1 Fe 0.33333 0.66667 0.49830 1.00000
Fe2 Fe 0.33333 0.66667 0.99803 1.00000
Fe3 Fe 0.50259 0.00518 0.75403 1.00000
Fe4 Fe 0.50259 0.49741 0.75403 1.00000
Fe5 Fe 0.99482 0.49741 0.75403 1.00000
Fe6 Fe 0.16413 0.32826 0.24536 1.00000
Fe7 Fe 0.16413 0.83587 0.24536 1.00000
Fe8 Fe 0.67174 0.83587 0.24536 1.00000
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