LiTiVAs2(O4F)2
Alexandria ALEXAlex-ID: agm010343788 · 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_7_spg1
LiVAsO4F VAsO4 TiO2 TiAs2O7 Li2TiF6
2024-08-25 00:07:22.677467
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010343788).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm010343788
data_agm010343788
_cell_length_a 7.63165
_cell_length_b 8.23901
_cell_length_c 10.60993
_cell_angle_alpha 111.97711
_cell_angle_beta 102.76653
_cell_angle_gamma 91.41072
_cell_volume 599.08993
_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 0.33734 0.43931 0.50424 1.00000
Li2 Li 0.99839 0.23385 0.83468 1.00000
Li3 Li 0.33452 0.89405 0.16240 1.00000
Ti1 Ti 0.50374 0.49683 0.99804 1.00000
Ti2 Ti 0.83284 0.16566 0.33311 1.00000
Ti3 Ti 0.16626 0.83313 0.66675 1.00000
V1 V 0.99357 0.99734 0.99957 1.00000
V2 V 0.66942 0.33581 0.66659 1.00000
V3 V 0.33686 0.66908 0.33455 1.00000
As1 As 0.57270 0.74714 0.81561 1.00000
As2 As 0.09475 0.58789 0.85371 1.00000
As3 As 0.75905 0.92123 0.52073 1.00000
As4 As 0.24539 0.07871 0.47586 1.00000
As5 As 0.91497 0.41490 0.14721 1.00000
As6 As 0.41985 0.25510 0.19129 1.00000
O1 O 0.52778 0.70217 0.95367 1.00000
O2 O 0.11853 0.78107 0.99662 1.00000
O3 O 0.89363 0.46255 0.81562 1.00000
O4 O 0.55075 0.55324 0.67191 1.00000
O5 O 0.12686 0.63130 0.71268 1.00000
O6 O 0.24149 0.44715 0.89167 1.00000
O7 O 0.78135 0.11603 0.66422 1.00000
O8 O 0.44168 0.21323 0.52015 1.00000
O9 O 0.57444 0.12124 0.23058 1.00000
O10 O 0.78186 0.85423 0.85359 1.00000
O11 O 0.09185 0.21364 0.43666 1.00000
O12 O 0.79777 0.96806 0.38228 1.00000
O13 O 0.20866 0.02657 0.61098 1.00000
O14 O 0.91743 0.79276 0.56145 1.00000
O15 O 0.22475 0.11937 0.14744 1.00000
O16 O 0.41533 0.87656 0.77447 1.00000
O17 O 0.55188 0.80845 0.48058 1.00000
O18 O 0.24367 0.89361 0.33049 1.00000
O19 O 0.75013 0.53483 0.10043 1.00000
O20 O 0.86957 0.36244 0.28016 1.00000
O21 O 0.42377 0.44163 0.33682 1.00000
O22 O 0.11667 0.53833 0.19191 1.00000
O23 O 0.91631 0.22795 0.00200 1.00000
O24 O 0.45207 0.30920 0.05610 1.00000
F1 F 0.77633 0.32559 0.50296 1.00000
F2 F 0.55951 0.34242 0.82970 1.00000
F3 F 0.88723 0.00773 0.16256 1.00000
F4 F 0.10008 0.00322 0.83284 1.00000
F5 F 0.43836 0.67129 0.16948 1.00000
F6 F 0.23237 0.66323 0.49846 1.00000
