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Li4Mn3CoO8

Alexandria ALEX

Alex-ID: agm005235547 · Space group: C2/m (#12)

Basic Information

Formula
Li4Mn3CoO8
Alex-ID
agm005235547
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.72
ų
Cell a
6.0828
Å
Cell b
6.0828
Å
Cell c
5.4450
Å
α angle
68.34
°
β angle
68.34
°
γ angle
55.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Mn3CoO8
Li
4.00 · 25.0%
Mn
3.00 · 18.8%
Co
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-2.0233
eV/atom
Corrected total energy
-114.3263
eV
Raw total energy
-101.7914
eV

Electronic Structure

Indirect band gap
0.4417
eV
Direct band gap
0.7420
eV
DOS at Fermi level
-0.0724
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB3C4D8_84_spg12

Decomposition

LiCoO2 LiMnO2

Computed at

2023-05-07 04:13:48.469136

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: agm005235547).

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 agm005235547
data_agm005235547
_cell_length_a     6.08278
_cell_length_b     6.08278
_cell_length_c     5.44505
_cell_angle_alpha  68.34015
_cell_angle_beta   68.34015
_cell_angle_gamma  55.99257
_cell_volume       151.71847
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.24827 0.24827 0.51281 1.00000
  Li4 Li 0.75173 0.75173 0.48719 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.75096 0.24904 0.50000 1.00000
  Mn3 Mn 0.24904 0.75096 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.63869 0.13162 0.22357 1.00000
  O2 O 0.13162 0.63869 0.22357 1.00000
  O3 O 0.38339 0.38339 0.72499 1.00000
  O4 O 0.88494 0.88494 0.73032 1.00000
  O5 O 0.36131 0.86838 0.77643 1.00000
  O6 O 0.86838 0.36131 0.77643 1.00000
  O7 O 0.11506 0.11506 0.26968 1.00000
  O8 O 0.61661 0.61661 0.27501 1.00000
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