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Li4Mn3NbO8

Alexandria ALEX

Alex-ID: agm003219081 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li4Mn3NbO8
Alex-ID
agm003219081
元素数
4
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
164.40
ų
晶胞参数 a
6.0830
Å
晶胞参数 b
6.0830
Å
晶胞参数 c
6.0957
Å
α 角
61.38
°
β 角
61.38
°
γ 角
61.34
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Mn3NbO8
Li
4.00 · 25.0%
Mn
3.00 · 18.8%
Nb
1.00 · 6.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0676
eV/atom
形成能
-2.3212
eV/atom
校正后总能量
-122.0384
eV
原始总能量
-111.3775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0393
eV
费米能级态密度
3.7205
总磁矩
14.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

LiMn5O6 LiMn2O3 Li3NbO4

计算时间

2021-12-06 09:24:50.097788

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: agm003219081).

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 agm003219081
data_agm003219081
_cell_length_a     6.08295
_cell_length_b     6.08295
_cell_length_c     6.09568
_cell_angle_alpha  61.38270
_cell_angle_beta   61.38270
_cell_angle_gamma  61.34294
_cell_volume       164.39808
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25629 0.25629 0.27793 1.00000
  O2 O 0.76464 0.76464 0.22791 1.00000
  O3 O 0.23055 0.76755 0.76348 1.00000
  O4 O 0.74371 0.74371 0.72207 1.00000
  O5 O 0.76755 0.23055 0.76348 1.00000
  O6 O 0.23536 0.23536 0.77209 1.00000
  O7 O 0.76945 0.23245 0.23652 1.00000
  O8 O 0.23245 0.76945 0.23652 1.00000
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