LiTiVP2(O4F)2
Alexandria ALEXAlex-ID: agm010352252 · 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
ABCD2E2F8_24_spg2
LiVPO4F LiTi2(PO4)3 VF3
2025-01-02 16:40:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010352252).
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 agm010352252
data_agm010352252
_cell_length_a 5.26927
_cell_length_b 5.31308
_cell_length_c 7.47414
_cell_angle_alpha 106.98987
_cell_angle_beta 109.50130
_cell_angle_gamma 96.79797
_cell_volume 183.14430
_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 0.75404 0.39375 0.83645 1.00000
Ti1 Ti 0.99328 0.98515 0.49291 1.00000
V1 V 0.99311 0.99424 0.00243 1.00000
P1 P 0.65956 0.34377 0.23104 1.00000
P2 P 0.31400 0.63605 0.76464 1.00000
O1 O 0.71764 0.65130 0.35136 1.00000
O2 O 0.74788 0.19450 0.38423 1.00000
O3 O 0.35204 0.23985 0.09519 1.00000
O4 O 0.11155 0.66081 0.87545 1.00000
O5 O 0.82892 0.30328 0.09417 1.00000
O6 O 0.62138 0.73853 0.91226 1.00000
O7 O 0.25030 0.80043 0.62030 1.00000
O8 O 0.28731 0.33240 0.64979 1.00000
F1 F 0.87342 0.06490 0.72782 1.00000
F2 F 0.11104 0.93190 0.27304 1.00000
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