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LiMn3NiO8

Alexandria ALEX

Alex-ID: agm005259332 · Space group: C2/m (#12)

Basic Information

Formula
LiMn3NiO8
Alex-ID
agm005259332
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.23
ų
Cell a
5.7930
Å
Cell b
5.7930
Å
Cell c
5.8901
Å
α angle
63.54
°
β angle
63.54
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn3NiO8
Li
1.00 · 7.7%
Mn
3.00 · 23.1%
Ni
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-1.6465
eV/atom
Corrected total energy
-96.2771
eV
Raw total energy
-83.4522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1082
eV
DOS at Fermi level
0.9550
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC3D8_37_spg12

Decomposition

Li2Mn3NiO8 MnO2 MnNiO3 LiO8

Computed at

2023-05-06 13:34:44.521243

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: agm005259332).

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 agm005259332
data_agm005259332
_cell_length_a     5.79296
_cell_length_b     5.79296
_cell_length_c     5.89010
_cell_angle_alpha  63.53973
_cell_angle_beta   63.53973
_cell_angle_gamma  60.36669
_cell_volume       147.22582
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.23146 0.71592 0.29882 1.00000
  O2 O 0.71592 0.23146 0.29882 1.00000
  O3 O 0.22125 0.22125 0.31287 1.00000
  O4 O 0.72939 0.72939 0.30096 1.00000
  O5 O 0.27061 0.27061 0.69904 1.00000
  O6 O 0.77875 0.77875 0.68713 1.00000
  O7 O 0.28408 0.76854 0.70118 1.00000
  O8 O 0.76854 0.28408 0.70118 1.00000
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