VOF
Alexandria ALEXAlex-ID: agm005285272 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_191_spg5
VOF
2023-05-10 04:28:14.966683
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285272).
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 agm005285272
data_agm005285272
_cell_length_a 4.72203
_cell_length_b 4.72203
_cell_length_c 12.50547
_cell_angle_alpha 89.98619
_cell_angle_beta 89.98619
_cell_angle_gamma 90.22766
_cell_volume 278.83893
_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 0.96380 0.97678 0.62482 1.00000
V2 V 0.02322 0.03620 0.37518 1.00000
V3 V 0.95749 0.98313 0.12516 1.00000
V4 V 0.01687 0.04251 0.87484 1.00000
V5 V 0.46286 0.53714 0.50000 1.00000
V6 V 0.52440 0.47560 0.00000 1.00000
V7 V 0.52351 0.47560 0.74907 1.00000
V8 V 0.52440 0.47649 0.25093 1.00000
O1 O 0.81000 0.18784 0.74872 1.00000
O2 O 0.81216 0.19000 0.25128 1.00000
O3 O 0.80972 0.19028 0.00000 1.00000
O4 O 0.31150 0.32673 0.37541 1.00000
O5 O 0.31838 0.31450 0.87458 1.00000
O6 O 0.67327 0.68850 0.62459 1.00000
O7 O 0.68550 0.68162 0.12542 1.00000
O8 O 0.17400 0.82600 0.50000 1.00000
F1 F 0.78377 0.21623 0.50000 1.00000
F2 F 0.28247 0.29820 0.62488 1.00000
F3 F 0.30455 0.27323 0.12522 1.00000
F4 F 0.70180 0.71753 0.37512 1.00000
F5 F 0.72677 0.69545 0.87478 1.00000
F6 F 0.20458 0.79879 0.24936 1.00000
F7 F 0.20361 0.79639 0.00000 1.00000
F8 F 0.20121 0.79542 0.75064 1.00000
