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Li2Mn2CoO8

Alexandria ALEX

Alex-ID: agm005274863 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li2Mn2CoO8
Alex-ID
agm005274863
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.07
ų
Cell a
5.7466
Å
Cell b
5.7466
Å
Cell c
6.0302
Å
α angle
59.45
°
β angle
59.45
°
γ angle
60.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn2CoO8
Li
2.00 · 15.4%
Mn
2.00 · 15.4%
Co
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-1.5835
eV/atom
Corrected total energy
-89.5415
eV
Raw total energy
-78.6875
eV

Electronic Structure

Indirect band gap
0.0748
eV
Direct band gap
0.0965
eV
DOS at Fermi level
4.9168
Total magnetisation
4.9999
μB

Additional Information

Prototype ID

AB2C2D8_143_spg12

Decomposition

Li3Mn2(CoO3)4 Li4Mn5O12 MnO2 LiO8

Computed at

2023-05-06 13:29:27.138986

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274863).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005274863
data_agm005274863
_cell_length_a     5.74660
_cell_length_b     5.74660
_cell_length_c     6.03020
_cell_angle_alpha  59.44820
_cell_angle_beta   59.44820
_cell_angle_gamma  60.43427
_cell_volume       140.07021
_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 0.63313 0.63313 0.12339 1.00000
  Li2 Li 0.36687 0.36687 0.87661 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74535 0.74535 0.30299 1.00000
  O2 O 0.75745 0.75745 0.71299 1.00000
  O3 O 0.75723 0.21302 0.30127 1.00000
  O4 O 0.21302 0.75723 0.30127 1.00000
  O5 O 0.25465 0.25465 0.69701 1.00000
  O6 O 0.24255 0.24255 0.28701 1.00000
  O7 O 0.24277 0.78698 0.69873 1.00000
  O8 O 0.78698 0.24277 0.69873 1.00000
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