CaVF5
Alexandria ALEXAlex-ID: agm077700628 · 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
ABC5_35_spg14
CaVF5
2025-01-09 09:44:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077700628).
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 agm077700628
data_agm077700628
_cell_length_a 6.57812
_cell_length_b 7.81500
_cell_length_c 10.57175
_cell_angle_alpha 90.00000
_cell_angle_beta 128.38905
_cell_angle_gamma 90.00000
_cell_volume 425.98092
_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
Ca1 Ca 0.04430 0.12596 0.24995 1.00000
Ca2 Ca 0.95570 0.87404 0.75005 1.00000
Ca3 Ca 0.04430 0.37404 0.74995 1.00000
Ca4 Ca 0.95570 0.62596 0.25005 1.00000
V1 V 0.49712 0.87600 0.25007 1.00000
V2 V 0.50288 0.12400 0.74993 1.00000
V3 V 0.49712 0.62400 0.75007 1.00000
V4 V 0.50288 0.37600 0.24993 1.00000
F1 F 0.79913 0.15991 0.74894 1.00000
F2 F 0.20087 0.84009 0.25106 1.00000
F3 F 0.74480 0.37500 0.48206 1.00000
F4 F 0.25520 0.62500 0.51794 1.00000
F5 F 0.20087 0.65991 0.75106 1.00000
F6 F 0.79913 0.34009 0.24894 1.00000
F7 F 0.25520 0.87500 0.01794 1.00000
F8 F 0.74480 0.12500 0.98206 1.00000
F9 F 0.27814 0.12611 0.51768 1.00000
F10 F 0.72186 0.87389 0.48232 1.00000
F11 F 0.20839 0.41429 0.25065 1.00000
F12 F 0.79161 0.58571 0.74935 1.00000
F13 F 0.72186 0.62611 0.98232 1.00000
F14 F 0.27814 0.37389 0.01768 1.00000
F15 F 0.79161 0.91429 0.24935 1.00000
F16 F 0.20839 0.08571 0.75065 1.00000
F17 F 0.41177 0.37357 0.75092 1.00000
F18 F 0.58823 0.62643 0.24908 1.00000
F19 F 0.41177 0.12643 0.25092 1.00000
F20 F 0.58823 0.87357 0.74908 1.00000
