VOF
Alexandria ALEXAlex-ID: agm005225723 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_126_spg10
VOF
2023-05-10 04:29:16.776113
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005225723).
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 agm005225723
data_agm005225723
_cell_length_a 3.09837
_cell_length_b 4.74337
_cell_length_c 18.98427
_cell_angle_alpha 88.77366
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 278.94264
_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 0.00000 0.09504 0.75040 1.00000
V2 V 0.00000 0.97154 0.99997 1.00000
V3 V 0.00000 0.01700 0.49986 1.00000
V4 V 0.00000 0.95251 0.24972 1.00000
V5 V 0.50000 0.52548 0.87491 1.00000
V6 V 0.50000 0.40489 0.12539 1.00000
V7 V 0.50000 0.54998 0.62505 1.00000
V8 V 0.50000 0.48363 0.37473 1.00000
O1 O 0.50000 0.25248 0.80064 1.00000
O2 O 0.50000 0.15835 0.04863 1.00000
O3 O 0.00000 0.24001 0.17597 1.00000
O4 O 0.00000 0.29604 0.42438 1.00000
O5 O 0.00000 0.35361 0.67313 1.00000
O6 O 0.00000 0.73817 0.57547 1.00000
O7 O 0.00000 0.67041 0.32428 1.00000
O8 O 0.50000 0.79359 0.94988 1.00000
F1 F 0.50000 0.22743 0.54750 1.00000
F2 F 0.50000 0.15945 0.29877 1.00000
F3 F 0.00000 0.30793 0.92314 1.00000
F4 F 0.00000 0.74092 0.82499 1.00000
F5 F 0.00000 0.65272 0.07856 1.00000
F6 F 0.50000 0.85454 0.70407 1.00000
F7 F 0.50000 0.80673 0.45111 1.00000
F8 F 0.50000 0.74756 0.19944 1.00000
