LiVCrP2(O4F)2
Alexandria ALEXAlex-ID: agm005242222 · 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
LiCrPO4F LiV2(PO4)3 CrF3
2022-12-14 18:16:21.838877
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005242222).
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 agm005242222
data_agm005242222
_cell_length_a 7.33060
_cell_length_b 7.89918
_cell_length_c 10.28945
_cell_angle_alpha 112.26544
_cell_angle_beta 105.01978
_cell_angle_gamma 87.38087
_cell_volume 531.63661
_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 0.67642 0.93005 0.49687 1.00000
Li2 Li 0.99125 0.40169 0.16397 1.00000
Li3 Li 0.65253 0.73798 0.83857 1.00000
V1 V 0.00953 0.99823 0.00021 1.00000
V2 V 0.33098 0.66697 0.33248 1.00000
V3 V 0.66340 0.33358 0.66519 1.00000
Cr1 Cr 0.49832 0.49752 0.00255 1.00000
Cr2 Cr 0.16687 0.83419 0.66589 1.00000
Cr3 Cr 0.83393 0.16729 0.33323 1.00000
P1 P 0.43503 0.93072 0.18138 1.00000
P2 P 0.90151 0.73731 0.15171 1.00000
P3 P 0.23513 0.40167 0.48376 1.00000
P4 P 0.75940 0.60057 0.51907 1.00000
P5 P 0.09133 0.26917 0.84992 1.00000
P6 P 0.57740 0.06502 0.81399 1.00000
O1 O 0.46787 0.76458 0.05294 1.00000
O2 O 0.88651 0.78487 0.01653 1.00000
O3 O 0.10582 0.66766 0.19658 1.00000
O4 O 0.44336 0.88158 0.31621 1.00000
O5 O 0.87075 0.90043 0.28191 1.00000
O6 O 0.77572 0.56367 0.11124 1.00000
O7 O 0.22523 0.45011 0.34741 1.00000
O8 O 0.55849 0.67196 0.46708 1.00000
O9 O 0.44218 0.89717 0.77146 1.00000
O10 O 0.22676 0.99058 0.13184 1.00000
O11 O 0.88967 0.77115 0.56024 1.00000
O12 O 0.20756 0.57006 0.61192 1.00000
O13 O 0.79458 0.43431 0.39382 1.00000
O14 O 0.10198 0.23583 0.44091 1.00000
O15 O 0.77435 0.98777 0.86482 1.00000
O16 O 0.56461 0.09868 0.22373 1.00000
O17 O 0.44043 0.33715 0.53291 1.00000
O18 O 0.75495 0.56229 0.65545 1.00000
O19 O 0.22984 0.43211 0.89742 1.00000
O20 O 0.12425 0.09892 0.72643 1.00000
O21 O 0.58018 0.10366 0.67657 1.00000
O22 O 0.89003 0.33645 0.79576 1.00000
O23 O 0.08032 0.22628 0.98560 1.00000
O24 O 0.54777 0.23377 0.93910 1.00000
F1 F 0.22636 0.83038 0.48712 1.00000
F2 F 0.43661 0.50091 0.17875 1.00000
F3 F 0.10897 0.83650 0.84436 1.00000
F4 F 0.90034 0.17054 0.15772 1.00000
F5 F 0.56170 0.50195 0.82461 1.00000
F6 F 0.76800 0.16301 0.50796 1.00000
