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Li4Mn3CoO8

Alexandria ALEX

Alex-ID: agm005282018 · 空间群: P-1 (#2)

基础信息

化学式
Li4Mn3CoO8
Alex-ID
agm005282018
元素数
4
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
151.64
ų
晶胞参数 a
3.0768
Å
晶胞参数 b
6.0821
Å
晶胞参数 c
8.1550
Å
α 角
90.42
°
β 角
91.26
°
γ 角
96.31
°

组成

元素组成(原子分数)
组成信息
化学式
Li4Mn3CoO8
Li
4.00 · 25.0%
Mn
3.00 · 18.8%
Co
1.00 · 6.3%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0237
eV/atom
形成能
-2.0239
eV/atom
校正后总能量
-114.3362
eV
原始总能量
-101.8014
eV

电子结构

间接带隙
0.6655
eV
直接带隙
0.6769
eV
费米能级态密度
-0.1208
总磁矩
14.0000
μB

其他信息

原型 ID

AB3C4D8_87_spg2

分解产物

LiCoO2 LiMnO2

计算时间

2023-05-07 04:16:29.901589

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: agm005282018).

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 agm005282018
data_agm005282018
_cell_length_a     3.07680
_cell_length_b     6.08212
_cell_length_c     8.15497
_cell_angle_alpha  90.42015
_cell_angle_beta   91.25819
_cell_angle_gamma  96.31258
_cell_volume       151.63840
_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 0.49535 0.75135 0.24634 1.00000
  Li3 Li 0.50465 0.24865 0.75366 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50194 0.24561 0.24771 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.49806 0.75439 0.75229 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.52449 0.76473 0.99156 1.00000
  O2 O 0.02535 0.00490 0.23546 1.00000
  O3 O 0.02643 0.50955 0.74105 1.00000
  O4 O 0.52913 0.25530 0.48910 1.00000
  O5 O 0.47551 0.23527 0.00844 1.00000
  O6 O 0.97357 0.49045 0.25895 1.00000
  O7 O 0.97465 0.99510 0.76454 1.00000
  O8 O 0.47087 0.74470 0.51090 1.00000
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