Li3V4CuO12
Alexandria ALEXAlex-ID: agm003282136 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_113_spg5
LiV2O5 LiVO3 CuO
2022-05-30 17:56:57.206719
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003282136).
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 agm003282136
data_agm003282136
_cell_length_a 5.72510
_cell_length_b 7.90815
_cell_length_c 7.90815
_cell_angle_alpha 91.07984
_cell_angle_beta 69.75883
_cell_angle_gamma 69.75883
_cell_volume 311.25700
_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 0.00000 0.79227 0.20773 1.00000
Li2 Li 0.50000 0.78725 0.21275 1.00000
Li3 Li 0.00000 0.21293 0.78707 1.00000
V1 V 0.99021 0.37328 0.19388 1.00000
V2 V 0.48973 0.19433 0.37231 1.00000
V3 V 0.00979 0.80612 0.62672 1.00000
V4 V 0.51027 0.62769 0.80567 1.00000
Cu1 Cu 0.50000 0.20442 0.79558 1.00000
O1 O 0.14125 0.24727 0.98036 1.00000
O2 O 0.85964 0.59699 0.17997 1.00000
O3 O 0.63631 0.98277 0.25003 1.00000
O4 O 0.22951 0.33693 0.30215 1.00000
O5 O 0.14036 0.82003 0.40301 1.00000
O6 O 0.73164 0.30094 0.33411 1.00000
O7 O 0.77049 0.69785 0.66307 1.00000
O8 O 0.35797 0.18259 0.59915 1.00000
O9 O 0.26836 0.66589 0.69906 1.00000
O10 O 0.85875 0.01964 0.75273 1.00000
O11 O 0.64203 0.40085 0.81741 1.00000
O12 O 0.36369 0.74997 0.01723 1.00000
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