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Li2MnCoO4

Alexandria ALEX

Alex-ID: agm005236342 · Space group: P-1 (#2)

Basic Information

Formula
Li2MnCoO4
Alex-ID
agm005236342
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
148.86
ų
Cell a
2.9701
Å
Cell b
6.6359
Å
Cell c
7.8047
Å
α angle
90.30
°
β angle
96.91
°
γ angle
102.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnCoO4
Li
4.00 · 25.0%
Mn
2.00 · 12.5%
Co
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-1.8925
eV/atom
Corrected total energy
-110.1876
eV
Raw total energy
-97.4596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
4.0928
Total magnetisation
15.3302
μB

Additional Information

Prototype ID

ABC2D4_316_spg2

Decomposition

LiCoO2 LiMnO2

Computed at

2023-05-07 03:48:33.266587

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: agm005236342).

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 agm005236342
data_agm005236342
_cell_length_a     2.97013
_cell_length_b     6.63593
_cell_length_c     7.80468
_cell_angle_alpha  90.29893
_cell_angle_beta   96.90684
_cell_angle_gamma  102.75665
_cell_volume       148.86116
_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 0.98701 0.74759 0.24507 1.00000
  Li2 Li 0.01299 0.25241 0.75493 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.73666 0.12259 0.37095 1.00000
  Mn2 Mn 0.26334 0.87741 0.62905 1.00000
  Co1 Co 0.75273 0.62666 0.87828 1.00000
  Co2 Co 0.24727 0.37334 0.12172 1.00000
  O1 O 0.37166 0.67610 0.05424 1.00000
  O2 O 0.38457 0.17148 0.55644 1.00000
  O3 O 0.86782 0.41856 0.30530 1.00000
  O4 O 0.89957 0.93109 0.80571 1.00000
  O5 O 0.61543 0.82852 0.44356 1.00000
  O6 O 0.62834 0.32390 0.94576 1.00000
  O7 O 0.13218 0.58144 0.69470 1.00000
  O8 O 0.10043 0.06891 0.19429 1.00000
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