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LiV3O8

Alexandria ALEX

Alex-ID: agm005264437 · 空间群: Cm (#8)

基础信息

化学式
LiV3O8
Alex-ID
agm005264437
元素数
3
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
161.84
ų
晶胞参数 a
6.5908
Å
晶胞参数 b
6.5908
Å
晶胞参数 c
7.8781
Å
α 角
73.04
°
β 角
73.04
°
γ 角
29.74
°

组成

元素组成(原子分数)
组成信息
化学式
LiV3O8
Li
1.00 · 8.3%
V
3.00 · 25.0%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0933
eV/atom
形成能
-2.2700
eV/atom
校正后总能量
-96.1750
eV
原始总能量
-85.5107
eV

电子结构

间接带隙
1.6077
eV
直接带隙
1.6503
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_212_spg8

分解产物

LiVO3 V2O5

计算时间

2023-05-05 07:27:30.742772

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264437).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005264437
data_agm005264437
_cell_length_a     6.59084
_cell_length_b     6.59084
_cell_length_c     7.87812
_cell_angle_alpha  73.04000
_cell_angle_beta   73.04000
_cell_angle_gamma  29.73843
_cell_volume       161.83874
_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 0.88873 0.88873 0.26284 1.00000
  V1 V 0.69869 0.69869 0.67751 1.00000
  V2 V 0.60694 0.60694 0.19321 1.00000
  V3 V 0.40529 0.40529 0.76308 1.00000
  O1 O 0.89395 0.89395 0.68121 1.00000
  O2 O 0.75197 0.75197 0.45909 1.00000
  O3 O 0.64405 0.64405 0.97081 1.00000
  O4 O 0.55670 0.55670 0.69394 1.00000
  O5 O 0.46742 0.46742 0.26699 1.00000
  O6 O 0.37063 0.37063 0.97839 1.00000
  O7 O 0.24447 0.24447 0.72590 1.00000
  O8 O 0.14417 0.14417 0.25315 1.00000
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