Li3Cr2Fe5O12

Alexandria ALEX

Alex-ID: agm005246237 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Li3Cr2Fe5O12

Alex-ID

agm005246237

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

224.85

Å³

晶胞参数 a

5.2121

晶胞参数 b

5.2121

晶胞参数 c

9.8673

α 角

84.39

β 角

84.39

γ 角

121.14

组成

元素组成（原子分数）

组成信息

化学式

Li3Cr2Fe5O12

3.00 · 13.6%

2.00 · 9.1%

5.00 · 22.7%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0656

eV/atom

形成能

-2.0128

eV/atom

校正后总能量

-171.0815

原始总能量

-144.9631

电子结构

间接带隙

1.2995

直接带隙

1.4125

费米能级态密度

-0.0004

总磁矩

31.0000

μB

其他信息

原型 ID

A2B3C5D12_0_spg5

分解产物

Li2CrFeO4 Fe2O3 Cr2O3

计算时间

2023-05-08 23:52:05.308737

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: agm005246237).

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 agm005246237
data_agm005246237
_cell_length_a     5.21210
_cell_length_b     5.21210
_cell_length_c     9.86732
_cell_angle_alpha  84.39200
_cell_angle_beta   84.39200
_cell_angle_gamma  121.13837
_cell_volume       224.85153
_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 0.83936 0.67906 0.73812 1.00000
  Li2 Li 0.32094 0.16064 0.26188 1.00000
  Li3 Li 0.91747 0.08253 0.50000 1.00000
  Cr1 Cr 0.25154 0.74846 0.50000 1.00000
  Cr2 Cr 0.75456 0.24544 0.00000 1.00000
  Fe1 Fe 0.08263 0.91737 0.00000 1.00000
  Fe2 Fe 0.51936 0.00817 0.73455 1.00000
  Fe3 Fe 0.99183 0.48064 0.26545 1.00000
  Fe4 Fe 0.42047 0.57953 0.00000 1.00000
  Fe5 Fe 0.56941 0.43059 0.50000 1.00000
  O1 O 0.35949 0.86315 0.11453 1.00000
  O2 O 0.77634 0.95036 0.88551 1.00000
  O3 O 0.54702 0.73192 0.61528 1.00000
  O4 O 0.13685 0.64051 0.88547 1.00000
  O5 O 0.26808 0.45298 0.38472 1.00000
  O6 O 0.97109 0.76487 0.37859 1.00000
  O7 O 0.04964 0.22366 0.11449 1.00000
  O8 O 0.72114 0.52779 0.11237 1.00000
  O9 O 0.84984 0.38889 0.62045 1.00000
  O10 O 0.23513 0.02891 0.62141 1.00000
  O11 O 0.47221 0.27886 0.88763 1.00000
  O12 O 0.61111 0.15016 0.37955 1.00000

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