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LiMn4(CoO6)2

Alexandria ALEX

Alex-ID: agm005242735 · Space group: Cm (#8)

Basic Information

Formula
LiMn4(CoO6)2
Alex-ID
agm005242735
Elements
4
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
218.56
ų
Cell a
4.9860
Å
Cell b
4.9857
Å
Cell c
10.1503
Å
α angle
90.70
°
β angle
88.74
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn4(CoO6)2
Li
1.00 · 5.3%
Mn
4.00 · 21.1%
Co
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-1.6562
eV/atom
Corrected total energy
-143.8062
eV
Raw total energy
-124.9073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.4853
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB2C4D12_98_spg8

Decomposition

Li3Mn2(CoO3)4 MnO2 Co3O4 LiO8

Computed at

2023-05-08 00:59:30.039981

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: agm005242735).

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 agm005242735
data_agm005242735
_cell_length_a     4.98602
_cell_length_b     4.98567
_cell_length_c     10.15031
_cell_angle_alpha  90.69717
_cell_angle_beta   88.73510
_cell_angle_gamma  60.07979
_cell_volume       218.56233
_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 0.36096 0.64770 0.74788 1.00000
  Mn1 Mn 0.43946 0.23226 0.00106 1.00000
  Mn2 Mn 0.74369 0.93861 0.50080 1.00000
  Mn3 Mn 0.07721 0.27216 0.50081 1.00000
  Mn4 Mn 0.77310 0.56592 0.00111 1.00000
  Co1 Co 0.10368 0.90166 0.00340 1.00000
  Co2 Co 0.41172 0.60432 0.49210 1.00000
  O1 O 0.75381 0.26338 0.40432 1.00000
  O2 O 0.78021 0.22649 0.90398 1.00000
  O3 O 0.42937 0.57470 0.09557 1.00000
  O4 O 0.76671 0.90644 0.09541 1.00000
  O5 O 0.08206 0.93243 0.59701 1.00000
  O6 O 0.40317 0.28987 0.59680 1.00000
  O7 O 0.08224 0.59908 0.40438 1.00000
  O8 O 0.11787 0.56639 0.90267 1.00000
  O9 O 0.44035 0.88872 0.90268 1.00000
  O10 O 0.09777 0.23736 0.09542 1.00000
  O11 O 0.72486 0.61132 0.59674 1.00000
  O12 O 0.41810 0.93493 0.40438 1.00000
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