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Li2VFeO4

Alexandria ALEX

Alex-ID: agm005221948 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li2VFeO4
Alex-ID
agm005221948
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
147.66
ų
晶胞参数 a
5.9165
Å
晶胞参数 b
5.9165
Å
晶胞参数 c
5.9752
Å
α 角
60.43
°
β 角
60.43
°
γ 角
58.98
°

组成

元素组成（原子分数）
组成信息
化学式
Li2VFeO4
Li
4.00 · 25.0%
V
2.00 · 12.5%
Fe
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1363
eV/atom
形成能
-2.1470
eV/atom
校正后总能量
-116.8357
eV
原始总能量
-102.3874
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
1.5054
总磁矩
7.9998
μB

其他信息

原型 ID

ABC2D4_797_spg5

分解产物

LiVO2 Li3VO4 FeO

计算时间

2023-05-07 04:02:50.083998

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: agm005221948).

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 agm005221948
data_agm005221948
_cell_length_a     5.91646
_cell_length_b     5.91646
_cell_length_c     5.97522
_cell_angle_alpha  60.43149
_cell_angle_beta   60.43149
_cell_angle_gamma  58.97647
_cell_volume       147.65559
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  O1 O 0.23968 0.23968 0.76800 1.00000
  O2 O 0.25225 0.77532 0.22345 1.00000
  O3 O 0.25427 0.25427 0.22269 1.00000
  O4 O 0.22468 0.74775 0.77655 1.00000
  O5 O 0.77532 0.25225 0.22345 1.00000
  O6 O 0.74573 0.74573 0.77731 1.00000
  O7 O 0.74775 0.22468 0.77655 1.00000
  O8 O 0.76032 0.76032 0.23200 1.00000
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