LiV6O11F
Alexandria ALEXAlex-ID: agm005238673 · 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
ABC6D11_5_spg1
V3O5 LiF VO2
2023-05-07 21:21:54.995215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238673).
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 agm005238673
data_agm005238673
_cell_length_a 4.67989
_cell_length_b 4.71255
_cell_length_c 9.01518
_cell_angle_alpha 90.15664
_cell_angle_beta 90.16656
_cell_angle_gamma 91.57438
_cell_volume 198.74611
_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 0.00194 0.50030 0.58765 1.00000
V1 V 0.97764 0.02014 0.01865 1.00000
V2 V 0.00223 0.99994 0.33506 1.00000
V3 V 0.99492 0.00319 0.66811 1.00000
V4 V 0.47140 0.52829 0.16356 1.00000
V5 V 0.53319 0.46282 0.83696 1.00000
V6 V 0.49586 0.50848 0.49253 1.00000
O1 O 0.79619 0.20098 0.15707 1.00000
O2 O 0.80119 0.20078 0.50370 1.00000
O3 O 0.80001 0.19497 0.84118 1.00000
O4 O 0.69639 0.69436 0.99905 1.00000
O5 O 0.70000 0.68861 0.33008 1.00000
O6 O 0.70389 0.68522 0.67070 1.00000
O7 O 0.30199 0.30325 0.99899 1.00000
O8 O 0.30921 0.30520 0.32984 1.00000
O9 O 0.30207 0.30934 0.66942 1.00000
O10 O 0.19994 0.80157 0.16248 1.00000
O11 O 0.21384 0.78914 0.50219 1.00000
F1 F 0.19809 0.80343 0.83991 1.00000
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