VAgOF4
Alexandria ALEXAlex-ID: agm003237656 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_220_spg14
VAgOF4
2021-12-23 05:05:14.126652
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003237656).
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 agm003237656
data_agm003237656
_cell_length_a 5.29200
_cell_length_b 5.78770
_cell_length_c 14.16380
_cell_angle_alpha 79.81731
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 426.98284
_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 0.88608 0.17409 0.14593 1.00000
V2 V 0.38608 0.82591 0.35407 1.00000
V3 V 0.11392 0.82591 0.85407 1.00000
V4 V 0.61392 0.17409 0.64593 1.00000
Ag1 Ag 0.36279 0.64592 0.12133 1.00000
Ag2 Ag 0.86279 0.35408 0.37867 1.00000
Ag3 Ag 0.63721 0.35408 0.87867 1.00000
Ag4 Ag 0.13721 0.64592 0.62133 1.00000
O1 O 0.11448 0.33675 0.09510 1.00000
O2 O 0.61448 0.66325 0.40490 1.00000
O3 O 0.88552 0.66325 0.90490 1.00000
O4 O 0.38552 0.33675 0.59510 1.00000
F1 F 0.96431 0.88419 0.12124 1.00000
F2 F 0.46431 0.11581 0.37876 1.00000
F3 F 0.03569 0.11581 0.87876 1.00000
F4 F 0.53569 0.88419 0.62124 1.00000
F5 F 0.69850 0.39095 0.19938 1.00000
F6 F 0.19850 0.60905 0.30062 1.00000
F7 F 0.30150 0.60905 0.80062 1.00000
F8 F 0.80150 0.39095 0.69938 1.00000
F9 F 0.64663 0.20439 0.05048 1.00000
F10 F 0.14663 0.79561 0.44952 1.00000
F11 F 0.35337 0.79561 0.94952 1.00000
F12 F 0.85337 0.20439 0.55048 1.00000
F13 F 0.01189 0.08105 0.27092 1.00000
F14 F 0.51189 0.91895 0.22908 1.00000
F15 F 0.98811 0.91895 0.72908 1.00000
F16 F 0.48811 0.08105 0.77092 1.00000
