VPO4
Alexandria ALEXAlex-ID: agm003232147 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_314_spg62
VPO4
2021-12-11 08:38:09.937983
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003232147).
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 agm003232147
data_agm003232147
_cell_length_a 4.77318
_cell_length_b 8.76828
_cell_length_c 6.61368
_cell_angle_alpha 89.99974
_cell_angle_beta 89.99731
_cell_angle_gamma 89.99984
_cell_volume 276.79996
_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 0.99999 0.00000 0.49999 1.00000
V2 V 0.50001 0.50000 1.00000 1.00000
V3 V 0.00001 0.00000 1.00000 1.00000
V4 V 0.50001 0.49999 0.50001 1.00000
P1 P 0.47603 0.17630 0.24995 1.00000
P2 P 0.97604 0.32370 0.74996 1.00000
P3 P 0.02397 0.67630 0.25006 1.00000
P4 P 0.52396 0.82370 0.75005 1.00000
O1 O 0.78607 0.11687 0.24995 1.00000
O2 O 0.28607 0.38313 0.74995 1.00000
O3 O 0.71393 0.61688 0.25005 1.00000
O4 O 0.21392 0.88313 0.75005 1.00000
O5 O 0.94859 0.14440 0.74997 1.00000
O6 O 0.44860 0.35560 0.24997 1.00000
O7 O 0.55140 0.64440 0.75003 1.00000
O8 O 0.05140 0.85560 0.25003 1.00000
O9 O 0.33278 0.12165 0.05558 1.00000
O10 O 0.33277 0.12161 0.44430 1.00000
O11 O 0.83279 0.37835 0.55558 1.00000
O12 O 0.83278 0.37839 0.94431 1.00000
O13 O 0.16722 0.62161 0.05570 1.00000
O14 O 0.16724 0.62164 0.44442 1.00000
O15 O 0.66721 0.87839 0.55569 1.00000
O16 O 0.66723 0.87836 0.94441 1.00000
