Navigation

HEAS Data Platform · Materials Science Database

Li3MnCoO5

Alexandria ALEX

Alex-ID: agm005270429 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li3MnCoO5
Alex-ID
agm005270429
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.52
ų
Cell a
7.6863
Å
Cell b
7.6863
Å
Cell c
5.1210
Å
α angle
83.54
°
β angle
83.54
°
γ angle
141.39
°

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
0.0535
eV/atom
Formation energy
-1.9549
eV/atom
Corrected total energy
-132.7495
eV
Raw total energy
-118.6169
eV

Electronic Structure

Indirect band gap
0.9539
eV
Direct band gap
0.9709
eV
DOS at Fermi level
-0.0202
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC3D5_15_spg12

Decomposition

LiCoO2 Li2MnO3

Computed at

2023-05-08 02:41:25.387752

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: agm005270429).

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 agm005270429
data_agm005270429
_cell_length_a     7.68628
_cell_length_b     7.68628
_cell_length_c     5.12096
_cell_angle_alpha  83.54072
_cell_angle_beta   83.54072
_cell_angle_gamma  141.38969
_cell_volume       177.52497
_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 0.19878 0.80122 0.50000 1.00000
  Li2 Li 0.80122 0.19878 0.50000 1.00000
  Li3 Li 0.40287 0.59713 0.50000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Li5 Li 0.59713 0.40287 0.50000 1.00000
  Li6 Li 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.09851 0.90149 0.00000 1.00000
  Mn2 Mn 0.90149 0.09851 0.00000 1.00000
  Co1 Co 0.69592 0.30408 0.00000 1.00000
  Co2 Co 0.30408 0.69592 0.00000 1.00000
  O1 O 0.42900 0.03819 0.77324 1.00000
  O2 O 0.03819 0.42900 0.77324 1.00000
  O3 O 0.65368 0.86256 0.77666 1.00000
  O4 O 0.22033 0.22033 0.77215 1.00000
  O5 O 0.86256 0.65368 0.77666 1.00000
  O6 O 0.96181 0.57100 0.22676 1.00000
  O7 O 0.57100 0.96181 0.22676 1.00000
  O8 O 0.13744 0.34632 0.22334 1.00000
  O9 O 0.77967 0.77967 0.22785 1.00000
  O10 O 0.34632 0.13744 0.22334 1.00000
Get direct link