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LiMn3O4

Alexandria ALEX

Alex-ID: agm003217606 · Space group: P-1 (#2)

Basic Information

Formula
LiMn3O4
Alex-ID
agm003217606
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.67
ų
Cell a
5.2830
Å
Cell b
6.1854
Å
Cell c
6.1531
Å
α angle
61.77
°
β angle
104.62
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn3O4
Li
2.00 · 12.5%
Mn
6.00 · 37.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-2.0378
eV/atom
Corrected total energy
-131.1150
eV
Raw total energy
-115.4116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
2.6901
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

AB3C4_181_spg2

Decomposition

LiMn5O6 LiMn2O3

Computed at

2021-12-06 10:13:32.476513

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: agm003217606).

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 agm003217606
data_agm003217606
_cell_length_a     5.28303
_cell_length_b     6.18538
_cell_length_c     6.15307
_cell_angle_alpha  61.77368
_cell_angle_beta   104.61961
_cell_angle_gamma  103.93439
_cell_volume       169.67395
_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 0.98253 0.01738 0.47124 1.00000
  Li2 Li 0.01749 0.48262 0.02876 1.00000
  Mn1 Mn 0.99816 0.00472 0.99767 1.00000
  Mn2 Mn 0.00182 0.49527 0.50233 1.00000
  Mn3 Mn 0.50001 0.25002 0.24999 1.00000
  Mn4 Mn 0.50000 0.25000 0.74999 1.00000
  Mn5 Mn 0.50001 0.74999 0.25000 1.00000
  Mn6 Mn 0.50000 0.74999 0.75002 1.00000
  O1 O 0.25066 0.36659 0.37990 1.00000
  O2 O 0.27474 0.86087 0.91775 1.00000
  O3 O 0.72525 0.63911 0.58227 1.00000
  O4 O 0.74934 0.13342 0.12008 1.00000
  O5 O 0.75503 0.12049 0.62363 1.00000
  O6 O 0.73898 0.63211 0.13060 1.00000
  O7 O 0.26101 0.86789 0.36941 1.00000
  O8 O 0.24497 0.37951 0.87638 1.00000
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