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Li2MnCo3O8

Alexandria ALEX

Alex-ID: agm005238249 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Li2MnCo3O8
Alex-ID
agm005238249
元素数
4
位点数
28
空间群
C2/c (#15)
晶系
monoclinic
体积
285.96
ų
晶胞参数 a
5.9966
Å
晶胞参数 b
5.9966
Å
晶胞参数 c
9.9611
Å
α 角
73.08
°
β 角
73.08
°
γ 角
57.83
°

组成

元素组成（原子分数）
组成信息
化学式
Li2MnCo3O8
Li
4.00 · 14.3%
Mn
2.00 · 7.1%
Co
6.00 · 21.4%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0967
eV/atom
形成能
-1.6014
eV/atom
校正后总能量
-192.9070
eV
原始总能量
-167.0647
eV

电子结构

间接带隙
0.6918
eV
直接带隙
0.6961
eV
费米能级态密度
-0.1194
总磁矩
15.9999
μB

其他信息

原型 ID

AB2C3D8_27_spg2

分解产物

Li2MnCo3O8

计算时间

2023-05-11 09:11:19.085923

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: agm005238249).

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 agm005238249
data_agm005238249
_cell_length_a     5.99659
_cell_length_b     5.99659
_cell_length_c     9.96113
_cell_angle_alpha  73.07977
_cell_angle_beta   73.07977
_cell_angle_gamma  57.83174
_cell_volume       285.95632
_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 0.22472 0.27455 0.24930 1.00000
  Li2 Li 0.77528 0.72545 0.75070 1.00000
  Li3 Li 0.72545 0.77528 0.25070 1.00000
  Li4 Li 0.27455 0.22472 0.74930 1.00000
  Mn1 Mn 0.77399 0.22601 0.75000 1.00000
  Mn2 Mn 0.22601 0.77399 0.25000 1.00000
  Co1 Co 0.72558 0.27442 0.25000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Co4 Co 0.27442 0.72558 0.75000 1.00000
  Co5 Co 0.00000 0.00000 0.50000 1.00000
  Co6 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82570 0.38721 0.36941 1.00000
  O2 O 0.38721 0.82570 0.86941 1.00000
  O3 O 0.61279 0.17430 0.13059 1.00000
  O4 O 0.17430 0.61279 0.63059 1.00000
  O5 O 0.32762 0.89051 0.37014 1.00000
  O6 O 0.89051 0.32762 0.87014 1.00000
  O7 O 0.10949 0.67238 0.12986 1.00000
  O8 O 0.67238 0.10949 0.62986 1.00000
  O9 O 0.12544 0.07134 0.63558 1.00000
  O10 O 0.57899 0.61833 0.13525 1.00000
  O11 O 0.61833 0.57899 0.63525 1.00000
  O12 O 0.07134 0.12544 0.13558 1.00000
  O13 O 0.92866 0.87456 0.86442 1.00000
  O14 O 0.38167 0.42101 0.36475 1.00000
  O15 O 0.42101 0.38167 0.86475 1.00000
  O16 O 0.87456 0.92866 0.36442 1.00000
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