Li3V4(OF3)3
Alexandria ALEXAlex-ID: agm005281343 · 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_9_spg1
LiV3(OF3)2 V2O3 LiF
2023-05-08 01:30:15.395438
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005281343).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005281343
data_agm005281343
_cell_length_a 5.88384
_cell_length_b 5.64227
_cell_length_c 9.26262
_cell_angle_alpha 103.71619
_cell_angle_beta 84.23453
_cell_angle_gamma 122.22698
_cell_volume 252.58445
_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 0.70499 0.97840 0.87305 1.00000
Li2 Li 0.53289 0.90134 0.56091 1.00000
Li3 Li 0.01615 0.20031 0.38217 1.00000
V1 V 0.20372 0.96359 0.04872 1.00000
V2 V 0.66068 0.47448 0.25141 1.00000
V3 V 0.93093 0.56150 0.64834 1.00000
V4 V 0.19149 0.30719 0.72792 1.00000
O1 O 0.82747 0.17562 0.70108 1.00000
O2 O 0.30988 0.12448 0.28473 1.00000
O3 O 0.27198 0.31940 0.21703 1.00000
F1 F 0.72298 0.82864 0.39850 1.00000
F2 F 0.63013 0.17411 0.05745 1.00000
F3 F 0.60479 0.57198 0.76313 1.00000
F4 F 0.25210 0.50608 0.55398 1.00000
F5 F 0.80523 0.72908 0.11001 1.00000
F6 F 0.21805 0.68177 0.85160 1.00000
F7 F 0.22311 0.98628 0.60737 1.00000
F8 F 0.08386 0.09566 0.89504 1.00000
F9 F 0.82585 0.41694 0.41113 1.00000
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