V2Mo2H5
Alexandria ALEXAlex-ID: agm007321097 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_129_spg46
VMo6 MoH VH2
2024-02-07 23:19:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007321097).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007321097
data_agm007321097
_cell_length_a 6.87738
_cell_length_b 6.87738
_cell_length_c 6.87738
_cell_angle_alpha 139.07860
_cell_angle_beta 137.73202
_cell_angle_gamma 60.28962
_cell_volume 141.81333
_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 0.50000 0.93500 0.43500 1.00000
V2 V 0.00000 0.43500 0.43500 1.00000
V3 V 0.66758 0.18488 0.35246 1.00000
V4 V 0.33242 0.68488 0.51729 1.00000
Mo1 Mo 0.69094 0.56430 0.99646 1.00000
Mo2 Mo 0.30906 0.30552 0.87337 1.00000
Mo3 Mo 0.06784 0.06430 0.87337 1.00000
Mo4 Mo 0.93216 0.80552 0.99646 1.00000
H1 H 0.21164 0.14665 0.43490 1.00000
H2 H 0.78836 0.22326 0.93501 1.00000
H3 H 0.21175 0.64665 0.93501 1.00000
H4 H 0.78825 0.72326 0.43490 1.00000
H5 H 0.39698 0.33171 0.43488 1.00000
H6 H 0.60302 0.03790 0.93473 1.00000
H7 H 0.39683 0.83171 0.93473 1.00000
H8 H 0.60317 0.53790 0.43488 1.00000
H9 H 0.00000 0.93478 0.43478 1.00000
H10 H 1.00000 0.43478 0.93478 1.00000
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