Th6InFe2
Alexandria ALEXAlex-ID: agm005706312 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_798_spg71
Th6In2Fe Th3In5 Th7Fe3
2023-07-07 01:57:46.755031
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706312).
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 agm005706312
data_agm005706312
_cell_length_a 8.57493
_cell_length_b 8.57493
_cell_length_c 8.57493
_cell_angle_alpha 104.19785
_cell_angle_beta 110.21009
_cell_angle_gamma 114.15867
_cell_volume 481.68801
_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
Th1 Th 0.52028 0.70014 0.82014 1.00000
Th2 Th 0.47972 0.29986 0.17986 1.00000
Th3 Th 0.12000 0.29986 0.82014 1.00000
Th4 Th 0.88000 0.70014 0.17986 1.00000
Th5 Th 0.79249 0.76380 0.55629 1.00000
Th6 Th 0.20751 0.23620 0.44371 1.00000
Th7 Th 0.20751 0.76380 0.97132 1.00000
Th8 Th 0.79249 0.23620 0.02868 1.00000
Th9 Th 0.68900 0.35940 0.67040 1.00000
Th10 Th 0.31100 0.64060 0.32960 1.00000
Th11 Th 0.31100 0.98140 0.67040 1.00000
Th12 Th 0.68900 0.01860 0.32960 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.50000 0.36859 0.86859 1.00000
Fe2 Fe 0.50000 0.63141 0.13141 1.00000
Fe3 Fe 0.65394 0.00000 0.65394 1.00000
Fe4 Fe 0.34606 1.00000 0.34606 1.00000
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