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Li2MnO3

Alexandria ALEX

Alex-ID: agm005273650 · Space group: C2/m (#12)

Basic Information

Formula
Li2MnO3
Alex-ID
agm005273650
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.03
ų
Cell a
3.0379
Å
Cell b
3.0379
Å
Cell c
15.2424
Å
α angle
85.80
°
β angle
85.80
°
γ angle
55.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnO3
Li
4.00 · 33.3%
Mn
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
-1.8878
eV/atom
Corrected total energy
-78.3972
eV
Raw total energy
-70.8218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
5.7458
Total magnetisation
9.2090
μB

Additional Information

Prototype ID

AB2C3_214_spg164

Decomposition

Li2MnO3

Computed at

2023-04-21 15:24:46.560675

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: agm005273650).

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 agm005273650
data_agm005273650
_cell_length_a     3.03792
_cell_length_b     3.03792
_cell_length_c     15.24243
_cell_angle_alpha  85.80468
_cell_angle_beta   85.80468
_cell_angle_gamma  55.86062
_cell_volume       116.03081
_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 0.50000 0.50000 1.00000
  Li2 Li 0.12431 0.12431 0.15727 1.00000
  Li3 Li 0.87569 0.87569 0.84273 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.16517 0.16517 0.66253 1.00000
  Mn2 Mn 0.83483 0.83483 0.33747 1.00000
  O1 O 0.81794 0.81794 0.58676 1.00000
  O2 O 0.50010 0.50010 0.26861 1.00000
  O3 O 0.17948 0.17948 0.91218 1.00000
  O4 O 0.18206 0.18206 0.41324 1.00000
  O5 O 0.82052 0.82052 0.08782 1.00000
  O6 O 0.49990 0.49990 0.73139 1.00000
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