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Li3Mn5O8

Alexandria ALEX

Alex-ID: agm005252282 · 空间群: R-3m (#166)

基础信息

化学式
Li3Mn5O8
Alex-ID
agm005252282
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
155.87
ų
晶胞参数 a
6.0736
Å
晶胞参数 b
6.0736
Å
晶胞参数 c
6.0736
Å
α 角
59.29
°
β 角
59.29
°
γ 角
59.29
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Mn5O8
Li
3.00 · 18.8%
Mn
5.00 · 31.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2483
eV/atom
形成能
-1.8476
eV/atom
校正后总能量
-120.8173
eV
原始总能量
-106.7948
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0236
eV
费米能级态密度
2.2740
总磁矩
16.0000
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

LiMn2O3 LiMnO2

计算时间

2023-05-07 04:03:46.554128

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: agm005252282).

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 agm005252282
data_agm005252282
_cell_length_a     6.07362
_cell_length_b     6.07362
_cell_length_c     6.07362
_cell_angle_alpha  59.29175
_cell_angle_beta   59.29175
_cell_angle_gamma  59.29175
_cell_volume       155.87174
_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 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.50000 1.00000
  Mn5 Mn 0.50000 0.50000 0.00000 1.00000
  O1 O 0.73872 0.73872 0.73872 1.00000
  O2 O 0.72869 0.24950 0.24950 1.00000
  O3 O 0.24950 0.72869 0.24950 1.00000
  O4 O 0.24950 0.24950 0.72869 1.00000
  O5 O 0.75050 0.75050 0.27131 1.00000
  O6 O 0.75050 0.27131 0.75050 1.00000
  O7 O 0.27131 0.75050 0.75050 1.00000
  O8 O 0.26128 0.26128 0.26128 1.00000
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