V6FeH8
Alexandria ALEXAlex-ID: agm072966735 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_325_spg2
V2Fe VH2
2024-10-06 10:53:42.407160
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072966735).
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 agm072966735
data_agm072966735
_cell_length_a 4.55174
_cell_length_b 5.25317
_cell_length_c 5.29590
_cell_angle_alpha 95.91372
_cell_angle_beta 116.88137
_cell_angle_gamma 88.98332
_cell_volume 112.28696
_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 0.25567 0.98855 0.56099 1.00000
V2 V 0.69048 0.70069 0.41580 1.00000
V3 V 0.53992 0.12063 0.12973 1.00000
V4 V 0.40110 0.55373 0.85609 1.00000
V5 V 0.96654 0.84169 0.00134 1.00000
V6 V 0.11696 0.42183 0.28753 1.00000
Fe1 Fe 0.82874 0.27104 0.70893 1.00000
H1 H 0.82862 0.02600 0.46996 1.00000
H2 H 0.82815 0.51646 0.94738 1.00000
H3 H 0.26533 0.87436 0.87487 1.00000
H4 H 0.22806 0.09810 0.24398 1.00000
H5 H 0.99766 0.45870 0.56605 1.00000
H6 H 0.39183 0.66801 0.54238 1.00000
H7 H 0.42869 0.44432 0.17318 1.00000
H8 H 0.65886 0.08338 0.85097 1.00000
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