Li4Fe3O8

Alexandria ALEX

Alex-ID: agm005229598 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Li4Fe3O8

Alex-ID

agm005229598

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

142.72

Å³

晶胞参数 a

6.0482

晶胞参数 b

6.0482

晶胞参数 c

6.0482

α 角

56.21

β 角

56.21

γ 角

56.21

组成

元素组成（原子分数）

组成信息

化学式

Li4Fe3O8

4.00 · 26.7%

3.00 · 20.0%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.1774

eV/atom

形成能

-1.7416

eV/atom

校正后总能量

-98.8328

原始总能量

-85.0155

电子结构

间接带隙

0.9338

直接带隙

1.1024

费米能级态密度

-0.0111

总磁矩

5.9463

μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

LiFeO2 Li5FeO4 LiO8

计算时间

2023-05-06 22:05:57.409935

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: agm005229598).

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 agm005229598
data_agm005229598
_cell_length_a     6.04820
_cell_length_b     6.04820
_cell_length_c     6.04820
_cell_angle_alpha  56.20968
_cell_angle_beta   56.20968
_cell_angle_gamma  56.20968
_cell_volume       142.72102
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.64166 0.64166 0.64166 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.35834 0.35834 0.35834 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  O1 O 0.76649 0.76649 0.76649 1.00000
  O2 O 0.78132 0.25635 0.25635 1.00000
  O3 O 0.25635 0.25635 0.78132 1.00000
  O4 O 0.25635 0.78132 0.25635 1.00000
  O5 O 0.23351 0.23351 0.23351 1.00000
  O6 O 0.21868 0.74365 0.74365 1.00000
  O7 O 0.74365 0.74365 0.21868 1.00000
  O8 O 0.74365 0.21868 0.74365 1.00000

获取直接链接