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LiFeO2

Alexandria ALEX

Alex-ID: agm005226929 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LiFeO2
Alex-ID
agm005226929
元素数
3
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
144.29
ų
晶胞参数 a
5.8738
Å
晶胞参数 b
5.8738
Å
晶胞参数 c
5.8738
Å
α 角
119.66
°
β 角
119.41
°
γ 角
90.81
°

组成

元素组成（原子分数）
组成信息
化学式
LiFeO2
Li
4.00 · 25.0%
Fe
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1426
eV/atom
形成能
-1.9104
eV/atom
校正后总能量
-111.7387
eV
原始总能量
-95.1884
eV

电子结构

间接带隙
0.8466
eV
直接带隙
0.9547
eV
费米能级态密度
-0.0123
总磁矩
15.9870
μB

其他信息

原型 ID

ABC2_112_spg227

分解产物

LiFeO2

计算时间

2023-05-07 05:00:21.307237

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: agm005226929).

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 agm005226929
data_agm005226929
_cell_length_a     5.87377
_cell_length_b     5.87377
_cell_length_c     5.87377
_cell_angle_alpha  119.65812
_cell_angle_beta   119.41087
_cell_angle_gamma  90.80832
_cell_volume       144.28848
_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 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20900 0.75000 0.45900 1.00000
  O2 O 0.76074 0.26074 0.00000 1.00000
  O3 O 0.76074 0.76074 0.50000 1.00000
  O4 O 0.79100 0.25000 0.54100 1.00000
  O5 O 0.27294 0.25000 0.02294 1.00000
  O6 O 0.23926 0.73926 0.00000 1.00000
  O7 O 0.23926 0.23926 0.50000 1.00000
  O8 O 0.72706 0.75000 0.97706 1.00000
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