UVO5
Alexandria ALEXAlex-ID: agm005263087 · 空间群: Pbcm (#57)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_1445_spg57
VO2 UO3
2023-05-12 02:43:43.704321
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263087).
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 agm005263087
data_agm005263087
_cell_length_a 4.12120
_cell_length_b 7.26667
_cell_length_c 12.63341
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 378.33711
_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
U1 U 0.99208 0.75000 0.47242 1.00000
U2 U 0.99208 0.25000 0.02758 1.00000
U3 U 0.00792 0.25000 0.52758 1.00000
U4 U 0.00792 0.75000 0.97242 1.00000
V1 V 0.89958 0.50000 0.75000 1.00000
V2 V 0.10042 0.00000 0.25000 1.00000
V3 V 0.10042 0.50000 0.25000 1.00000
V4 V 0.89958 0.00000 0.75000 1.00000
O1 O 0.01376 0.44842 0.40441 1.00000
O2 O 0.01376 0.55158 0.09559 1.00000
O3 O 0.98624 0.94842 0.59559 1.00000
O4 O 0.98624 0.05158 0.90441 1.00000
O5 O 0.98624 0.55158 0.59559 1.00000
O6 O 0.98624 0.44842 0.90441 1.00000
O7 O 0.01376 0.05158 0.40441 1.00000
O8 O 0.01376 0.94842 0.09559 1.00000
O9 O 0.50772 0.75000 0.97393 1.00000
O10 O 0.50772 0.25000 0.52607 1.00000
O11 O 0.49228 0.25000 0.02607 1.00000
O12 O 0.49228 0.75000 0.47393 1.00000
O13 O 0.49864 0.00000 0.75000 1.00000
O14 O 0.50136 0.50000 0.25000 1.00000
O15 O 0.50136 0.00000 0.25000 1.00000
O16 O 0.49864 0.50000 0.75000 1.00000
O17 O 0.99466 0.75000 0.80243 1.00000
O18 O 0.99466 0.25000 0.69757 1.00000
O19 O 0.00534 0.25000 0.19757 1.00000
O20 O 0.00534 0.75000 0.30243 1.00000
