V3H5O8
Alexandria ALEXAlex-ID: agm005266774 · 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
A3B5C8_25_spg1
V2H3O5 H2O VO2
2023-05-07 03:37:06.154967
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005266774).
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 agm005266774
data_agm005266774
_cell_length_a 3.06331
_cell_length_b 4.90632
_cell_length_c 10.13486
_cell_angle_alpha 102.28964
_cell_angle_beta 99.02072
_cell_angle_gamma 89.83283
_cell_volume 146.91801
_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 0.03046 0.46040 0.98389 1.00000
V2 V 0.17240 0.35330 0.36719 1.00000
V3 V 0.80963 0.61520 0.64059 1.00000
H1 H 0.50095 0.91240 0.99681 1.00000
H2 H 0.85784 0.63837 0.20313 1.00000
H3 H 0.67799 0.92767 0.37772 1.00000
H4 H 0.37848 0.00463 0.77889 1.00000
H5 H 0.29801 0.15781 0.61099 1.00000
O1 O 0.45438 0.21185 0.94350 1.00000
O2 O 0.53424 0.73493 0.03064 1.00000
O3 O 0.05261 0.47935 0.18520 1.00000
O4 O 0.89876 0.53821 0.80242 1.00000
O5 O 0.66078 0.08444 0.32800 1.00000
O6 O 0.33066 0.89894 0.68114 1.00000
O7 O 0.27793 0.33629 0.57447 1.00000
O8 O 0.70713 0.63142 0.44883 1.00000
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