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LiMnCoO4

Alexandria ALEX

Alex-ID: agm005281049 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LiMnCoO4
Alex-ID
agm005281049
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
141.91
ų
Cell a
5.9097
Å
Cell b
5.9097
Å
Cell c
5.9097
Å
α angle
122.08
°
β angle
121.38
°
γ angle
87.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnCoO4
Li
2.00 · 14.3%
Mn
2.00 · 14.3%
Co
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.7956
eV/atom
Corrected total energy
-101.2181
eV
Raw total energy
-88.4901
eV

Electronic Structure

Indirect band gap
0.4353
eV
Direct band gap
0.8301
eV
DOS at Fermi level
-0.1311
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Li3Mn2(CoO3)4 Li4Mn5O12 Co3O4

Computed at

2023-05-06 16:15:31.828347

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: agm005281049).

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 agm005281049
data_agm005281049
_cell_length_a     5.90970
_cell_length_b     5.90970
_cell_length_c     5.90970
_cell_angle_alpha  122.07590
_cell_angle_beta   121.38413
_cell_angle_gamma  87.02987
_cell_volume       141.91150
_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 0.11423 0.86423 0.25000 1.00000
  Li2 Li 0.88577 0.13577 0.75000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.74519 0.27291 0.47228 1.00000
  O2 O 0.30062 0.27291 0.02772 1.00000
  O3 O 0.74929 0.27564 0.02636 1.00000
  O4 O 0.74929 0.72293 0.47364 1.00000
  O5 O 0.25071 0.27707 0.52636 1.00000
  O6 O 0.25071 0.72436 0.97364 1.00000
  O7 O 0.69938 0.72709 0.97228 1.00000
  O8 O 0.25481 0.72709 0.52772 1.00000
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