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Li5Mn2CoO8

Alexandria ALEX

Alex-ID: agm005276451 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Li5Mn2CoO8
Alex-ID
agm005276451
Elements
4
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
140.49
ų
Cell a
2.8899
Å
Cell b
5.0041
Å
Cell c
9.8683
Å
α angle
79.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Mn2CoO8
Li
5.00 · 31.3%
Mn
2.00 · 12.5%
Co
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-1.9789
eV/atom
Corrected total energy
-106.3596
eV
Raw total energy
-95.5055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0778
eV
DOS at Fermi level
2.9131
Total magnetisation
5.9912
μB

Additional Information

Prototype ID

AB2C5D8_7_spg6

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-07 04:33:58.113890

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: agm005276451).

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 agm005276451
data_agm005276451
_cell_length_a     2.88987
_cell_length_b     5.00412
_cell_length_c     9.86835
_cell_angle_alpha  79.88855
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.49225
_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 0.76206 0.23181 1.00000
  Li2 Li 0.50000 0.23794 0.76819 1.00000
  Li3 Li 0.00000 0.28461 0.22005 1.00000
  Li4 Li 0.00000 0.71539 0.77995 1.00000
  Li5 Li 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.11908 0.11082 1.00000
  O2 O 0.50000 0.63363 0.60884 1.00000
  O3 O 0.00000 0.65570 0.11948 1.00000
  O4 O 0.00000 0.13118 0.60285 1.00000
  O5 O 0.50000 0.36637 0.39116 1.00000
  O6 O 0.50000 0.88092 0.88918 1.00000
  O7 O 0.00000 0.86882 0.39715 1.00000
  O8 O 0.00000 0.34430 0.88052 1.00000
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