V2O3F
Alexandria ALEXAlex-ID: agm005249077 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_107_spg38
V2O3F
2023-05-15 02:11:40.596238
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249077).
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 agm005249077
data_agm005249077
_cell_length_a 4.66795
_cell_length_b 4.66795
_cell_length_c 15.23219
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 93.62451
_cell_volume 331.24127
_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 0.00131 0.99869 0.70011 1.00000
V2 V 0.99840 0.00160 0.50000 1.00000
V3 V 0.00131 0.99869 0.29989 1.00000
V4 V 0.01290 0.98710 0.90089 1.00000
V5 V 0.01290 0.98710 0.09911 1.00000
V6 V 0.54342 0.45658 0.40022 1.00000
V7 V 0.46082 0.53918 0.79855 1.00000
V8 V 0.48094 0.51906 0.00000 1.00000
V9 V 0.46082 0.53918 0.20145 1.00000
V10 V 0.54342 0.45658 0.59978 1.00000
O1 O 0.19544 0.80456 0.19964 1.00000
O2 O 0.18957 0.81043 0.00000 1.00000
O3 O 0.19544 0.80456 0.80036 1.00000
O4 O 0.30879 0.30675 0.30066 1.00000
O5 O 0.31297 0.30109 0.50000 1.00000
O6 O 0.30879 0.30675 0.69934 1.00000
O7 O 0.29098 0.30520 0.89639 1.00000
O8 O 0.29098 0.30520 0.10361 1.00000
O9 O 0.69325 0.69121 0.30066 1.00000
O10 O 0.69891 0.68703 0.50000 1.00000
O11 O 0.69325 0.69121 0.69934 1.00000
O12 O 0.69480 0.70902 0.89639 1.00000
O13 O 0.69480 0.70902 0.10361 1.00000
O14 O 0.80597 0.19403 0.40022 1.00000
O15 O 0.80597 0.19403 0.59978 1.00000
F1 F 0.20464 0.79536 0.40007 1.00000
F2 F 0.20464 0.79536 0.59993 1.00000
F3 F 0.79908 0.20092 0.80025 1.00000
F4 F 0.79908 0.20092 0.19975 1.00000
F5 F 0.79641 0.20359 0.00000 1.00000
