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Li3MnNi3O8

Alexandria ALEX

Alex-ID: agm005242556 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3MnNi3O8
Alex-ID
agm005242556
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.84
ų
Cell a
5.8955
Å
Cell b
5.8955
Å
Cell c
5.8955
Å
α angle
59.08
°
β angle
59.08
°
γ angle
59.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MnNi3O8
Li
3.00 · 20.0%
Mn
1.00 · 6.7%
Ni
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-1.4463
eV/atom
Corrected total energy
-93.6221
eV
Raw total energy
-79.8310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.5003
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C3D8_44_spg12

Decomposition

LiNi5O6 LiNi2O3 Li2MnO3 LiO8

Computed at

2023-05-06 21:56:27.861244

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: agm005242556).

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 agm005242556
data_agm005242556
_cell_length_a     5.89548
_cell_length_b     5.89548
_cell_length_c     5.89548
_cell_angle_alpha  59.07569
_cell_angle_beta   59.07569
_cell_angle_gamma  59.07569
_cell_volume       141.83821
_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 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  O1 O 0.73704 0.73704 0.73704 1.00000
  O2 O 0.23092 0.75874 0.23092 1.00000
  O3 O 0.23092 0.23092 0.75874 1.00000
  O4 O 0.26296 0.26296 0.26296 1.00000
  O5 O 0.75874 0.23092 0.23092 1.00000
  O6 O 0.76908 0.24126 0.76908 1.00000
  O7 O 0.76908 0.76908 0.24126 1.00000
  O8 O 0.24126 0.76908 0.76908 1.00000
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