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Li2Mn3O6

Alexandria ALEX

Alex-ID: agm005237749 · Space group: C2/m (#12)

Basic Information

Formula
Li2Mn3O6
Alex-ID
agm005237749
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.31
ų
Cell a
5.0971
Å
Cell b
5.0971
Å
Cell c
5.2773
Å
α angle
78.67
°
β angle
78.67
°
γ angle
116.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mn3O6
Li
2.00 · 18.2%
Mn
3.00 · 27.3%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-2.0616
eV/atom
Corrected total energy
-83.7633
eV
Raw total energy
-74.5070
eV

Electronic Structure

Indirect band gap
0.8588
eV
Direct band gap
1.0311
eV
DOS at Fermi level
-0.0295
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

A2B3C6_127_spg1

Decomposition

Mn2O3 Li2MnO3

Computed at

2023-05-08 22:46:48.713558

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: agm005237749).

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 agm005237749
data_agm005237749
_cell_length_a     5.09708
_cell_length_b     5.09708
_cell_length_c     5.27728
_cell_angle_alpha  78.67487
_cell_angle_beta   78.67487
_cell_angle_gamma  116.11758
_cell_volume       114.31042
_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 0.17364 0.82636 0.50000 1.00000
  Li2 Li 0.82636 0.17364 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.66608 0.33392 0.00000 1.00000
  Mn3 Mn 0.33392 0.66608 0.00000 1.00000
  O1 O 0.24585 0.24585 0.19711 1.00000
  O2 O 0.75415 0.75415 0.80289 1.00000
  O3 O 0.37627 0.03892 0.77489 1.00000
  O4 O 0.62373 0.96108 0.22511 1.00000
  O5 O 0.03892 0.37627 0.77489 1.00000
  O6 O 0.96108 0.62373 0.22511 1.00000
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