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Li2CrFeO4

Alexandria ALEX

Alex-ID: agm005281101 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Li2CrFeO4
Alex-ID
agm005281101
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
142.85
ų
晶胞参数 a
5.8836
Å
晶胞参数 b
5.8836
Å
晶胞参数 c
5.0712
Å
α 角
73.29
°
β 角
73.29
°
γ 角
59.59
°

组成

元素组成（原子分数）
组成信息
化学式
Li2CrFeO4
Li
4.00 · 25.0%
Cr
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
0.1793
eV/atom
形成能
-2.0534
eV/atom
校正后总能量
-116.3470
eV
原始总能量
-101.2367
eV

电子结构

间接带隙
2.3920
eV
直接带隙
2.4549
eV
费米能级态密度
0.0000
总磁矩
7.9742
μB

其他信息

原型 ID

ABC2D4_71_spg5

分解产物

Li2CrFeO4

计算时间

2023-05-07 03:41:34.110235

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: agm005281101).

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 agm005281101
data_agm005281101
_cell_length_a     5.88355
_cell_length_b     5.88355
_cell_length_c     5.07120
_cell_angle_alpha  73.28972
_cell_angle_beta   73.28972
_cell_angle_gamma  59.59306
_cell_volume       142.84741
_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 0.87337 0.62345 0.25736 1.00000
  Li2 Li 0.37655 0.12663 0.24264 1.00000
  Li3 Li 0.62345 0.87337 0.75736 1.00000
  Li4 Li 0.12663 0.37655 0.74264 1.00000
  Cr1 Cr 0.87245 0.12755 0.25000 1.00000
  Cr2 Cr 0.12755 0.87245 0.75000 1.00000
  Fe1 Fe 0.37602 0.62398 0.25000 1.00000
  Fe2 Fe 0.62398 0.37602 0.75000 1.00000
  O1 O 0.50946 0.26814 0.49383 1.00000
  O2 O 0.01566 0.75945 0.48902 1.00000
  O3 O 0.75945 0.01566 0.98902 1.00000
  O4 O 0.49054 0.73186 0.50617 1.00000
  O5 O 0.98434 0.24055 0.51098 1.00000
  O6 O 0.73186 0.49054 0.00617 1.00000
  O7 O 0.26814 0.50946 0.99383 1.00000
  O8 O 0.24055 0.98434 0.01098 1.00000
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