Li2Cr2FeO6

Alexandria ALEX

Alex-ID: agm005272016 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Li2Cr2FeO6

Alex-ID

agm005272016

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

229.32

Å³

晶胞参数 a

5.1049

晶胞参数 b

5.1049

晶胞参数 c

10.1554

α 角

90.00

β 角

90.00

γ 角

119.94

组成

元素组成（原子分数）

组成信息

化学式

Li2Cr2FeO6

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.1628

eV/atom

形成能

-2.0345

eV/atom

校正后总能量

-167.3316

原始总能量

-145.3861

电子结构

间接带隙

0.7783

直接带隙

0.8224

费米能级态密度

-0.2016

总磁矩

16.0000

μB

其他信息

原型 ID

AB2C2D6_33_spg64

分解产物

Li2CrFeO4 Li2CrO4 Fe2O3 Cr2O3

计算时间

2023-05-08 22:45:17.240543

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: agm005272016).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005272016
data_agm005272016
_cell_length_a     5.10490
_cell_length_b     5.10490
_cell_length_c     10.15545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94481
_cell_volume       229.32215
_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 0.14500 0.64500 0.25000 1.00000
  Li2 Li 0.35500 0.85500 0.75000 1.00000
  Li3 Li 0.64500 0.14500 0.25000 1.00000
  Li4 Li 0.85500 0.35500 0.75000 1.00000
  Cr1 Cr 0.33561 0.66439 0.00000 1.00000
  Cr2 Cr 0.16439 0.83561 0.50000 1.00000
  Cr3 Cr 0.83561 0.16439 0.50000 1.00000
  Cr4 Cr 0.66439 0.33561 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.17099 0.50751 0.60543 1.00000
  O2 O 0.82901 0.49249 0.39457 1.00000
  O3 O 0.00751 0.67099 0.89457 1.00000
  O4 O 0.32901 0.99249 0.10543 1.00000
  O5 O 0.68302 0.68302 0.09740 1.00000
  O6 O 0.81698 0.81698 0.59740 1.00000
  O7 O 0.18302 0.18302 0.40260 1.00000
  O8 O 0.49249 0.82901 0.39457 1.00000
  O9 O 0.31698 0.31698 0.90260 1.00000
  O10 O 0.67099 0.00751 0.89457 1.00000
  O11 O 0.99249 0.32901 0.10543 1.00000
  O12 O 0.50751 0.17099 0.60543 1.00000

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