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Li3MnNi3O8

Alexandria ALEX

Alex-ID: agm005282016 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li3MnNi3O8
Alex-ID
agm005282016
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
140.32
ų
晶胞参数 a
5.8415
Å
晶胞参数 b
5.8415
Å
晶胞参数 c
5.8525
Å
α 角
60.36
°
β 角
60.36
°
γ 角
58.53
°

组成

元素组成（原子分数）
组成信息
化学式
Li3MnNi3O8
Li
3.00 · 20.0%
Mn
1.00 · 6.7%
Ni
3.00 · 20.0%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-1.4716
eV/atom
校正后总能量
-94.0026
eV
原始总能量
-80.2114
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0295
eV
费米能级态密度
3.3089
总磁矩
6.0000
μB

其他信息

原型 ID

AB3C3D8_42_spg12

分解产物

LiNi5O6 LiNi2O3 Li2MnO3 LiO8

计算时间

2023-05-06 21:58:56.294524

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: agm005282016).

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 agm005282016
data_agm005282016
_cell_length_a     5.84148
_cell_length_b     5.84148
_cell_length_c     5.85249
_cell_angle_alpha  60.36053
_cell_angle_beta   60.36053
_cell_angle_gamma  58.53364
_cell_volume       140.32059
_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 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  O1 O 0.73147 0.73147 0.77808 1.00000
  O2 O 0.24348 0.75765 0.78051 1.00000
  O3 O 0.22354 0.22354 0.79338 1.00000
  O4 O 0.75765 0.24348 0.78051 1.00000
  O5 O 0.24235 0.75652 0.21949 1.00000
  O6 O 0.77646 0.77646 0.20662 1.00000
  O7 O 0.75652 0.24235 0.21949 1.00000
  O8 O 0.26853 0.26853 0.22192 1.00000
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