V12Ga5Fe2
Alexandria ALEXAlex-ID: agm003370652 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_51_spg12
V12Ga3Fe V2Ga VGaFe2
2022-02-08 12:37:07.701230
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370652).
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 agm003370652
data_agm003370652
_cell_length_a 6.61857
_cell_length_b 7.24135
_cell_length_c 6.42920
_cell_angle_alpha 81.04904
_cell_angle_beta 90.00000
_cell_angle_gamma 117.19357
_cell_volume 269.85017
_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
V1 V 0.93876 0.87753 0.16260 1.00000
V2 V 0.02410 0.70012 0.84877 1.00000
V3 V 0.67602 0.70012 0.84877 1.00000
V4 V 0.12559 0.70205 0.42881 1.00000
V5 V 0.57646 0.70205 0.42881 1.00000
V6 V 0.47488 0.94976 0.69902 1.00000
V7 V 0.52512 0.05024 0.30098 1.00000
V8 V 0.87441 0.29795 0.57119 1.00000
V9 V 0.42354 0.29795 0.57119 1.00000
V10 V 0.97590 0.29988 0.15123 1.00000
V11 V 0.32398 0.29988 0.15123 1.00000
V12 V 0.06124 0.12247 0.83740 1.00000
Ga1 Ga 0.25883 0.51767 0.74545 1.00000
Ga2 Ga 0.33932 0.67864 0.10482 1.00000
Ga3 Ga 0.00000 0.00000 0.50000 1.00000
Ga4 Ga 0.66068 0.32136 0.89518 1.00000
Ga5 Ga 0.74117 0.48233 0.25455 1.00000
Fe1 Fe 0.70412 0.00000 1.00000 1.00000
Fe2 Fe 0.29588 1.00000 0.00000 1.00000
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