Li3Mn(FeO2)4

Alexandria ALEX

Alex-ID: agm005263244 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li3Mn(FeO2)4

Alex-ID

agm005263244

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

152.24

Å³

晶胞参数 a

5.9725

晶胞参数 b

5.9725

晶胞参数 c

6.0142

α 角

59.91

β 角

59.91

γ 角

60.68

组成

元素组成（原子分数）

组成信息

化学式

Li3Mn(FeO2)4

3.00 · 18.8%

1.00 · 6.3%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0622

eV/atom

形成能

-1.9308

eV/atom

校正后总能量

-119.3203

原始总能量

-101.0891

电子结构

间接带隙

0.1221

直接带隙

0.1624

费米能级态密度

0.2227

总磁矩

21.9979

μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Mn(FeO2)2 Li17(FeO2)16 Li2Mn(FeO2)3

计算时间

2023-05-07 03:58:43.626072

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: agm005263244).

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 agm005263244
data_agm005263244
_cell_length_a     5.97245
_cell_length_b     5.97245
_cell_length_c     6.01422
_cell_angle_alpha  59.90633
_cell_angle_beta   59.90633
_cell_angle_gamma  60.67904
_cell_volume       152.23919
_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 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  Fe4 Fe 0.00000 0.50000 0.50000 1.00000
  O1 O 0.26970 0.26970 0.24523 1.00000
  O2 O 0.74556 0.24609 0.75480 1.00000
  O3 O 0.24609 0.74556 0.75480 1.00000
  O4 O 0.74980 0.74980 0.24613 1.00000
  O5 O 0.25020 0.25020 0.75387 1.00000
  O6 O 0.75391 0.25444 0.24520 1.00000
  O7 O 0.25444 0.75391 0.24520 1.00000
  O8 O 0.73030 0.73030 0.75477 1.00000

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