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Li3Mn3O8

Alexandria ALEX

Alex-ID: agm005289847 · Space group: R-3m (#166)

Basic Information

Formula
Li3Mn3O8
Alex-ID
agm005289847
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.89
ų
Cell a
5.9200
Å
Cell b
5.9200
Å
Cell c
5.9200
Å
α angle
58.86
°
β angle
58.86
°
γ angle
58.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Mn3O8
Li
3.00 · 21.4%
Mn
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-1.9524
eV/atom
Corrected total energy
-100.2490
eV
Raw total energy
-89.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2408
Total magnetisation
7.9952
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Li4Mn5O12 Li2MnO3 LiO8

Computed at

2023-05-06 15:58:16.079458

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: agm005289847).

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 agm005289847
data_agm005289847
_cell_length_a     5.92003
_cell_length_b     5.92003
_cell_length_c     5.92003
_cell_angle_alpha  58.85914
_cell_angle_beta   58.85914
_cell_angle_gamma  58.85914
_cell_volume       142.88818
_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 0.62054 0.62054 0.62054 1.00000
  Li2 Li 0.37946 0.37946 0.37946 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.23771 0.23771 0.23771 1.00000
  O2 O 0.24903 0.24903 0.79144 1.00000
  O3 O 0.24903 0.79144 0.24903 1.00000
  O4 O 0.79144 0.24903 0.24903 1.00000
  O5 O 0.20856 0.75097 0.75097 1.00000
  O6 O 0.75097 0.75097 0.20856 1.00000
  O7 O 0.75097 0.20856 0.75097 1.00000
  O8 O 0.76229 0.76229 0.76229 1.00000
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