Li3V4(OF3)3
Alexandria ALEXAlex-ID: agm005251672 · 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_6_spg1
LiV3(OF3)2 V2O3 LiF
2023-05-07 22:04:36.001001
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251672).
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 agm005251672
data_agm005251672
_cell_length_a 5.15136
_cell_length_b 5.56331
_cell_length_c 9.09861
_cell_angle_alpha 71.56436
_cell_angle_beta 105.73752
_cell_angle_gamma 117.82728
_cell_volume 216.37791
_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 0.57597 0.29395 0.86318 1.00000
Li2 Li 0.79564 0.01416 0.59855 1.00000
Li3 Li 0.06958 0.74118 0.35618 1.00000
V1 V 0.98268 0.01645 0.00894 1.00000
V2 V 0.75730 0.24746 0.24785 1.00000
V3 V 0.53592 0.48377 0.50051 1.00000
V4 V 0.21173 0.73444 0.74761 1.00000
O1 O 0.79959 0.57225 0.69282 1.00000
O2 O 0.80855 0.19878 0.05981 1.00000
O3 O 0.71499 0.31724 0.43671 1.00000
F1 F 0.79571 0.88095 0.38411 1.00000
F2 F 0.77210 0.63978 0.13229 1.00000
F3 F 0.66838 0.95732 0.80435 1.00000
F4 F 0.33057 0.70371 0.55701 1.00000
F5 F 0.30575 0.05213 0.20252 1.00000
F6 F 0.25751 0.38227 0.87586 1.00000
F7 F 0.23870 0.12022 0.62896 1.00000
F8 F 0.19364 0.86232 0.92805 1.00000
F9 F 0.20196 0.46562 0.31827 1.00000
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