LiV2CrO6
Alexandria ALEXAlex-ID: agm005255100 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_358_spg12
LiVCrO4 VO2
2023-05-14 05:54:23.976327
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255100).
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 agm005255100
data_agm005255100
_cell_length_a 7.87967
_cell_length_b 7.87967
_cell_length_c 6.22094
_cell_angle_alpha 76.54869
_cell_angle_beta 76.54869
_cell_angle_gamma 70.30088
_cell_volume 348.62088
_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 0.32457 0.32457 0.37054 1.00000
Li2 Li 0.00000 0.00000 0.00000 1.00000
Li3 Li 0.67543 0.67543 0.62946 1.00000
V1 V 0.66294 0.00005 0.82584 1.00000
V2 V 0.99995 0.33706 0.17416 1.00000
V3 V 0.33484 0.33484 0.83261 1.00000
V4 V 0.00005 0.66294 0.82584 1.00000
V5 V 0.66516 0.66516 0.16739 1.00000
V6 V 0.33706 0.99995 0.17416 1.00000
Cr1 Cr 0.66855 0.33145 0.50000 1.00000
Cr2 Cr 0.33145 0.66855 0.50000 1.00000
Cr3 Cr 0.00000 0.00000 0.50000 1.00000
O1 O 0.85469 0.17918 0.27244 1.00000
O2 O 0.17627 0.17627 0.95438 1.00000
O3 O 0.84283 0.51437 0.94564 1.00000
O4 O 0.82082 0.14531 0.72756 1.00000
O5 O 0.16590 0.16590 0.38008 1.00000
O6 O 0.82265 0.50048 0.38252 1.00000
O7 O 0.48563 0.15717 0.05436 1.00000
O8 O 0.15717 0.48563 0.05436 1.00000
O9 O 0.82373 0.82373 0.04562 1.00000
O10 O 0.49952 0.17735 0.61748 1.00000
O11 O 0.17735 0.49952 0.61748 1.00000
O12 O 0.83410 0.83410 0.61992 1.00000
O13 O 0.51164 0.51164 0.28043 1.00000
O14 O 0.17918 0.85469 0.27244 1.00000
O15 O 0.51437 0.84283 0.94564 1.00000
O16 O 0.48836 0.48836 0.71957 1.00000
O17 O 0.14531 0.82082 0.72756 1.00000
O18 O 0.50048 0.82265 0.38252 1.00000
