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LiVCoO4

Alexandria ALEX

Alex-ID: agm005286659 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LiVCoO4
Alex-ID
agm005286659
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
146.30
ų
晶胞参数 a
5.9814
Å
晶胞参数 b
5.9814
Å
晶胞参数 c
5.9814
Å
α 角
122.67
°
β 角
121.44
°
γ 角
86.48
°

组成

元素组成（原子分数）
组成信息
化学式
LiVCoO4
Li
2.00 · 14.3%
V
2.00 · 14.3%
Co
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1106
eV/atom
形成能
-2.0294
eV/atom
校正后总能量
-104.3903
eV
原始总能量
-91.6600
eV

电子结构

间接带隙
0.0492
eV
直接带隙
0.0492
eV
费米能级态密度
2.1036
总磁矩
6.0000
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

V2Co3O8 Li3VO4

计算时间

2023-05-06 16:25:38.379608

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: agm005286659).

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 agm005286659
data_agm005286659
_cell_length_a     5.98141
_cell_length_b     5.98141
_cell_length_c     5.98141
_cell_angle_alpha  122.67081
_cell_angle_beta   121.43574
_cell_angle_gamma  86.48249
_cell_volume       146.30055
_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 0.11382 0.86382 0.25000 1.00000
  Li2 Li 0.88618 0.13618 0.75000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.74096 0.27112 0.46985 1.00000
  O2 O 0.30127 0.27112 0.03015 1.00000
  O3 O 0.75059 0.27759 0.02700 1.00000
  O4 O 0.75059 0.72359 0.47300 1.00000
  O5 O 0.24941 0.27641 0.52700 1.00000
  O6 O 0.24941 0.72241 0.97300 1.00000
  O7 O 0.69873 0.72888 0.96985 1.00000
  O8 O 0.25904 0.72888 0.53015 1.00000
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