Navigation

HEAS Data Platform · Materials Science Database

Li6Mn3CoO10

Alexandria ALEX

Alex-ID: agm005246285 · Space group: P1 (#1)

Basic Information

Formula
Li6Mn3CoO10
Alex-ID
agm005246285
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.74
ų
Cell a
5.0230
Å
Cell b
5.1867
Å
Cell c
7.6817
Å
α angle
104.28
°
β angle
107.03
°
γ angle
101.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Mn3CoO10
Li
6.00 · 30.0%
Mn
3.00 · 15.0%
Co
1.00 · 5.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-1.9833
eV/atom
Corrected total energy
-135.3627
eV
Raw total energy
-121.4232
eV

Electronic Structure

Indirect band gap
0.8424
eV
Direct band gap
0.9028
eV
DOS at Fermi level
-0.1325
Total magnetisation
-3.9998
μB

Additional Information

Prototype ID

AB3C6D10_10_spg1

Decomposition

LiCoO2 LiMnO2 Li2MnO3

Computed at

2023-05-08 04:43:25.161098

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: agm005246285).

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 agm005246285
data_agm005246285
_cell_length_a     5.02297
_cell_length_b     5.18667
_cell_length_c     7.68166
_cell_angle_alpha  104.27537
_cell_angle_beta   107.02794
_cell_angle_gamma  101.08019
_cell_volume       177.73596
_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 0.20474 0.49888 0.90271 1.00000
  Li2 Li 0.81171 0.51513 0.11272 1.00000
  Li3 Li 0.40389 0.49255 0.30932 1.00000
  Li4 Li 0.00438 0.48998 0.49742 1.00000
  Li5 Li 0.58092 0.49473 0.68638 1.00000
  Li6 Li 0.20102 0.99607 0.39929 1.00000
  Mn1 Mn 0.00286 0.00093 0.00534 1.00000
  Mn2 Mn 0.80131 0.00328 0.59161 1.00000
  Mn3 Mn 0.39561 0.00462 0.79382 1.00000
  Co1 Co 0.61120 0.99565 0.20712 1.00000
  O1 O 0.99637 0.78422 0.75054 1.00000
  O2 O 0.63052 0.76931 0.97095 1.00000
  O3 O 0.20196 0.78535 0.13345 1.00000
  O4 O 0.78740 0.76573 0.36270 1.00000
  O5 O 0.42362 0.77056 0.56522 1.00000
  O6 O 0.38007 0.22858 0.03827 1.00000
  O7 O 0.97903 0.23124 0.23005 1.00000
  O8 O 0.61677 0.21714 0.45037 1.00000
  O9 O 0.16958 0.24032 0.64572 1.00000
  O10 O 0.79702 0.21573 0.84700 1.00000
Get direct link