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Li2VCrO4

Alexandria ALEX

Alex-ID: agm005274865 · 空间群: C2/m (#12)

基础信息

化学式
Li2VCrO4
Alex-ID
agm005274865
元素数
4
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
75.28
ų
晶胞参数 a
5.1512
Å
晶胞参数 b
5.1512
Å
晶胞参数 c
5.2092
Å
α 角
80.87
°
β 角
80.87
°
γ 角
33.52
°

组成

元素组成(原子分数)
组成信息
化学式
Li2VCrO4
Li
2.00 · 25.0%
V
1.00 · 12.5%
Cr
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0021
eV/atom
形成能
-2.4237
eV/atom
校正后总能量
-61.7923
eV
原始总能量
-55.2881
eV

电子结构

间接带隙
1.7936
eV
直接带隙
2.0960
eV
费米能级态密度
0.0000
总磁矩
5.0000
μB

其他信息

原型 ID

ABC2D4_53_spg12

分解产物

LiVO2 LiCrO2

计算时间

2023-04-21 01:04:54.227803

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: agm005274865).

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 agm005274865
data_agm005274865
_cell_length_a     5.15124
_cell_length_b     5.15124
_cell_length_c     5.20924
_cell_angle_alpha  80.87004
_cell_angle_beta   80.87004
_cell_angle_gamma  33.52106
_cell_volume       75.28033
_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 0.74830 0.74830 0.25944 1.00000
  Li2 Li 0.25170 0.25170 0.74056 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.11291 0.11291 0.13361 1.00000
  O2 O 0.88709 0.88709 0.86639 1.00000
  O3 O 0.61353 0.61353 0.62635 1.00000
  O4 O 0.38647 0.38647 0.37365 1.00000
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