VOF
Alexandria ALEXAlex-ID: agm005239338 · 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_127_spg31
VOF
2023-05-07 20:21:35.598512
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239338).
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 agm005239338
data_agm005239338
_cell_length_a 3.10391
_cell_length_b 4.74378
_cell_length_c 14.23167
_cell_angle_alpha 86.72655
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 209.20865
_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 0.04919 0.00085 1.00000
V2 V 0.00000 0.00725 0.66657 1.00000
V3 V 0.00000 0.97955 0.33287 1.00000
V4 V 0.50000 0.52224 0.83352 1.00000
V5 V 0.50000 0.49229 0.49962 1.00000
V6 V 0.50000 0.44942 0.16716 1.00000
O1 O 0.50000 0.20462 0.06669 1.00000
O2 O 0.00000 0.31925 0.89779 1.00000
O3 O 0.00000 0.28030 0.23518 1.00000
O4 O 0.00000 0.29835 0.56579 1.00000
O5 O 0.00000 0.71749 0.76706 1.00000
O6 O 0.00000 0.68579 0.43192 1.00000
F1 F 0.50000 0.21160 0.73021 1.00000
F2 F 0.50000 0.17742 0.39873 1.00000
F3 F 0.00000 0.69871 0.10178 1.00000
F4 F 0.50000 0.81663 0.93854 1.00000
F5 F 0.50000 0.80548 0.60108 1.00000
F6 F 0.50000 0.78441 0.26464 1.00000
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