Li3V4(OF3)3
Alexandria ALEXAlex-ID: agm005254593 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C4D9_8_spg1
LiV3(OF3)2 V2O3 LiF
2023-05-07 23:32:46.835868
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254593).
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
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# CIF generated by HEAS from Alexandria entry agm005254593
data_agm005254593
_cell_length_a 5.24777
_cell_length_b 5.49910
_cell_length_c 9.15002
_cell_angle_alpha 69.72904
_cell_angle_beta 105.76384
_cell_angle_gamma 117.69559
_cell_volume 217.36379
_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
Li1 Li 0.92386 0.23480 0.65148 1.00000
Li2 Li 0.20580 0.98481 0.40600 1.00000
Li3 Li 0.31828 0.55883 0.10468 1.00000
V1 V 0.00965 0.03486 0.99664 1.00000
V2 V 0.73324 0.26398 0.25651 1.00000
V3 V 0.50199 0.47767 0.49988 1.00000
V4 V 0.26318 0.76354 0.75304 1.00000
O1 O 0.53798 0.42940 0.30630 1.00000
O2 O 0.50116 0.12125 0.61986 1.00000
O3 O 0.05972 0.40058 0.88526 1.00000
F1 F 0.95046 0.67668 0.55643 1.00000
F2 F 0.96057 0.08764 0.20140 1.00000
F3 F 0.00804 0.63681 0.12938 1.00000
F4 F 0.48545 0.86976 0.37483 1.00000
F5 F 0.43820 0.16865 0.06977 1.00000
F6 F 0.43023 0.56899 0.67713 1.00000
F7 F 0.57730 0.82772 0.95035 1.00000
F8 F 0.04735 0.28862 0.45064 1.00000
F9 F 0.05867 0.95465 0.80445 1.00000
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