LiV2As2(O4F)2
Alexandria ALEXAlex-ID: agm010370035 · 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
AB2C2D2E8_29_spg1
LiVAsO4F VOF2 VAs2O7
2025-01-26 06:18:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010370035).
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 agm010370035
data_agm010370035
_cell_length_a 5.35453
_cell_length_b 5.53946
_cell_length_c 7.57802
_cell_angle_alpha 107.42552
_cell_angle_beta 109.27663
_cell_angle_gamma 98.03429
_cell_volume 195.19899
_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 0.74405 0.37021 0.81449 1.00000
V1 V 0.99189 0.99495 0.00427 1.00000
V2 V 0.99466 0.99138 0.49823 1.00000
As1 As 0.67676 0.35954 0.24655 1.00000
As2 As 0.30239 0.63055 0.75434 1.00000
O1 O 0.67590 0.67779 0.34008 1.00000
O2 O 0.76806 0.23684 0.43270 1.00000
O3 O 0.33783 0.19386 0.07919 1.00000
O4 O 0.08432 0.65907 0.87892 1.00000
O5 O 0.85210 0.30356 0.08872 1.00000
O6 O 0.64377 0.76931 0.92509 1.00000
O7 O 0.24037 0.76852 0.57763 1.00000
O8 O 0.32281 0.31289 0.66765 1.00000
F1 F 0.88090 0.05207 0.74424 1.00000
F2 F 0.09968 0.95033 0.25896 1.00000
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