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Li3MnCoO5

Alexandria ALEX

Alex-ID: agm005233990 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li3MnCoO5
Alex-ID
agm005233990
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.66
ų
Cell a
4.9842
Å
Cell b
5.6697
Å
Cell c
7.5826
Å
α angle
111.27
°
β angle
70.32
°
γ angle
113.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MnCoO5
Li
6.00 · 30.0%
Mn
2.00 · 10.0%
Co
2.00 · 10.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-1.8903
eV/atom
Corrected total energy
-131.4584
eV
Raw total energy
-117.3258
eV

Electronic Structure

Indirect band gap
0.8192
eV
Direct band gap
0.8537
eV
DOS at Fermi level
-0.1231
Total magnetisation
9.9997
μB

Additional Information

Prototype ID

ABC3D5_74_spg2

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-08 03:30:20.381530

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: agm005233990).

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 agm005233990
data_agm005233990
_cell_length_a     4.98418
_cell_length_b     5.66966
_cell_length_c     7.58263
_cell_angle_alpha  111.27265
_cell_angle_beta   70.31563
_cell_angle_gamma  113.29390
_cell_volume       178.65733
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.38870 0.52201 0.71532 1.00000
  Li3 Li 0.81081 0.53227 0.91364 1.00000
  Li4 Li 0.18919 0.46773 0.08636 1.00000
  Li5 Li 0.61130 0.47799 0.28468 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.19849 0.00393 0.60885 1.00000
  Mn2 Mn 0.80151 0.99607 0.39115 1.00000
  Co1 Co 0.61122 0.01018 0.80889 1.00000
  Co2 Co 0.38878 0.98982 0.19111 1.00000
  O1 O 0.20591 0.20557 0.43596 1.00000
  O2 O 0.60519 0.21285 0.63894 1.00000
  O3 O 0.03767 0.24057 0.82934 1.00000
  O4 O 0.44374 0.22331 0.04450 1.00000
  O5 O 0.82424 0.22518 0.25945 1.00000
  O6 O 0.79409 0.79443 0.56404 1.00000
  O7 O 0.17576 0.77482 0.74055 1.00000
  O8 O 0.55626 0.77669 0.95550 1.00000
  O9 O 0.96233 0.75943 0.17066 1.00000
  O10 O 0.39481 0.78715 0.36106 1.00000
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