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Li2MnNb3O8

Alexandria ALEX

Alex-ID: agm005283799 · Space group: R3m (#160)

Basic Information

Formula
Li2MnNb3O8
Alex-ID
agm005283799
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
168.70
ų
Cell a
6.2528
Å
Cell b
6.2528
Å
Cell c
6.2528
Å
α angle
58.94
°
β angle
58.94
°
γ angle
58.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnNb3O8
Li
2.00 · 14.3%
Mn
1.00 · 7.1%
Nb
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-2.6325
eV/atom
Corrected total energy
-119.7269
eV
Raw total energy
-112.4277
eV

Electronic Structure

Indirect band gap
0.0660
eV
Direct band gap
0.2385
eV
DOS at Fermi level
2.7182
Total magnetisation
8.0137
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

LiMnNbO4 MnNb2O6 LiNbO2

Computed at

2023-05-06 15:51:50.273886

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: agm005283799).

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 agm005283799
data_agm005283799
_cell_length_a     6.25278
_cell_length_b     6.25278
_cell_length_c     6.25278
_cell_angle_alpha  58.94468
_cell_angle_beta   58.94468
_cell_angle_gamma  58.94468
_cell_volume       168.70116
_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 0.88160 0.88160 0.88160 1.00000
  Li2 Li 0.49557 0.49557 0.49557 1.00000
  Mn1 Mn 0.12580 0.12580 0.12580 1.00000
  Nb1 Nb 0.51076 0.97835 0.51076 1.00000
  Nb2 Nb 0.51076 0.51076 0.97835 1.00000
  Nb3 Nb 0.97835 0.51076 0.51076 1.00000
  O1 O 0.75272 0.75272 0.75272 1.00000
  O2 O 0.27703 0.74526 0.74526 1.00000
  O3 O 0.74526 0.74526 0.27703 1.00000
  O4 O 0.74526 0.27703 0.74526 1.00000
  O5 O 0.25088 0.71317 0.25088 1.00000
  O6 O 0.25088 0.25088 0.71317 1.00000
  O7 O 0.71317 0.25088 0.25088 1.00000
  O8 O 0.26194 0.26194 0.26194 1.00000
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