V2NiHO6
Alexandria ALEXAlex-ID: agm004975656 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1344_spg15
V4O9 V2Ni5(HO3)4 VO2 H2O
2022-07-23 20:32:47.173832
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004975656).
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 agm004975656
data_agm004975656
_cell_length_a 5.59447
_cell_length_b 8.23940
_cell_length_c 8.23940
_cell_angle_alpha 71.46179
_cell_angle_beta 61.48031
_cell_angle_gamma 61.48031
_cell_volume 291.21667
_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 0.31193 0.79645 0.57366 1.00000
V2 V 0.18807 0.42634 0.20355 1.00000
V3 V 0.68807 0.20355 0.42634 1.00000
V4 V 0.81193 0.57366 0.79645 1.00000
Ni1 Ni 0.25000 0.79938 0.20062 1.00000
Ni2 Ni 0.75000 0.20062 0.79938 1.00000
H1 H 0.25000 0.25766 0.74234 1.00000
H2 H 0.75000 0.74234 0.25766 1.00000
O1 O 0.10087 0.00465 0.65989 1.00000
O2 O 0.39913 0.34011 0.99535 1.00000
O3 O 0.89913 0.99535 0.34011 1.00000
O4 O 0.60087 0.65989 0.00465 1.00000
O5 O 0.48079 0.80115 0.32206 1.00000
O6 O 0.01921 0.67794 0.19885 1.00000
O7 O 0.51921 0.19885 0.67794 1.00000
O8 O 0.98079 0.32206 0.80115 1.00000
O9 O 0.11397 0.64787 0.67042 1.00000
O10 O 0.38603 0.32958 0.35213 1.00000
O11 O 0.88603 0.35213 0.32958 1.00000
O12 O 0.61397 0.67042 0.64787 1.00000
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