Navigation

HEAS Data Platform · Materials Science Database

LiMn4O8

Alexandria ALEX

Alex-ID: agm005237995 · Space group: I-4m2 (#119)

Basic Information

Formula
LiMn4O8
Alex-ID
agm005237995
Elements
3
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
213.12
ų
Cell a
7.6199
Å
Cell b
7.6199
Å
Cell c
7.6199
Å
α angle
135.66
°
β angle
135.66
°
γ angle
64.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn4O8
Li
1.00 · 7.7%
Mn
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.4121
eV/atom
Formation energy
-1.5235
eV/atom
Corrected total energy
-98.0633
eV
Raw total energy
-85.7216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6620
Total magnetisation
12.9997
μB

Additional Information

Prototype ID

AB4C8_122_spg119

Decomposition

Mn2O3 Li4Mn5O12 MnO2

Computed at

2023-05-06 13:34:49.353301

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: agm005237995).

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 agm005237995
data_agm005237995
_cell_length_a     7.61985
_cell_length_b     7.61985
_cell_length_c     7.61985
_cell_angle_alpha  135.65960
_cell_angle_beta   135.65960
_cell_angle_gamma  64.50704
_cell_volume       213.11975
_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 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.68149 0.42210 0.25939 1.00000
  Mn2 Mn 0.57790 0.31851 0.74061 1.00000
  Mn3 Mn 0.57790 0.83729 0.25939 1.00000
  Mn4 Mn 0.16271 0.42210 0.74061 1.00000
  O1 O 0.42699 0.65171 0.22472 1.00000
  O2 O 0.34829 0.57301 0.77528 1.00000
  O3 O 0.79772 0.57301 0.22472 1.00000
  O4 O 0.42699 0.20228 0.77528 1.00000
  O5 O 0.82271 0.11795 0.70476 1.00000
  O6 O 0.88205 0.17729 0.29524 1.00000
  O7 O 0.88205 0.58682 0.70476 1.00000
  O8 O 0.41318 0.11795 0.29524 1.00000
Get direct link