V8Fe2H
Alexandria ALEXAlex-ID: agm003529752 · 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
AB2C8_592_spg12
V3Fe V3H2 V9Fe2
2022-03-15 09:09:46.502170
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003529752).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003529752
data_agm003529752
_cell_length_a 4.06040
_cell_length_b 5.02282
_cell_length_c 6.77802
_cell_angle_alpha 99.86401
_cell_angle_beta 107.42919
_cell_angle_gamma 90.00000
_cell_volume 129.74507
_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 0.39662 0.55241 0.79325 1.00000
V2 V 0.61463 0.93923 0.22925 1.00000
V3 V 0.79938 0.84239 0.59875 1.00000
V4 V 0.99686 0.25160 0.99371 1.00000
V5 V 0.20062 0.15761 0.40125 1.00000
V6 V 0.38537 0.06077 0.77075 1.00000
V7 V 0.60338 0.44759 0.20675 1.00000
V8 V 0.00315 0.74840 0.00629 1.00000
Fe1 Fe 0.79932 0.35652 0.59865 1.00000
Fe2 Fe 0.20068 0.64348 0.40135 1.00000
H1 H 0.50000 0.00000 0.00000 1.00000
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