VH3
Alexandria ALEXAlex-ID: agm079194256 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_5807_spg5
VH2 H2
2025-05-26 22:01:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079194256).
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 agm079194256
data_agm079194256
_cell_length_a 5.22843
_cell_length_b 5.16874
_cell_length_c 4.82692
_cell_angle_alpha 100.01434
_cell_angle_beta 121.28385
_cell_angle_gamma 113.20091
_cell_volume 89.78527
_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 0.13113 0.67040 0.08217 1.00000
V2 V 0.40925 0.39508 0.49821 1.00000
V3 V 0.58151 0.01958 0.89549 1.00000
V4 V 0.98650 0.02890 0.68134 1.00000
H1 H 0.56900 0.88598 0.21131 1.00000
H2 H 0.43707 0.28199 0.85298 1.00000
H3 H 0.75234 0.67441 0.96457 1.00000
H4 H 0.29245 0.41932 0.07999 1.00000
H5 H 0.31038 0.06946 0.11594 1.00000
H6 H 0.53561 0.78485 0.54093 1.00000
H7 H 0.12917 0.82082 0.45849 1.00000
H8 H 0.74466 0.25735 0.69831 1.00000
H9 H 0.84727 0.61416 0.60421 1.00000
H10 H 0.97276 0.08988 0.31916 1.00000
H11 H 0.30998 0.57309 0.74995 1.00000
H12 H 0.99094 0.41472 0.24697 1.00000
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