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Li2FeNi3O8

Alexandria ALEX

Alex-ID: agm005240765 · Space group: C2/m (#12)

Basic Information

Formula
Li2FeNi3O8
Alex-ID
agm005240765
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.86
ų
Cell a
5.8560
Å
Cell b
5.8560
Å
Cell c
5.8773
Å
α angle
60.51
°
β angle
60.51
°
γ angle
58.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeNi3O8
Li
2.00 · 14.3%
Fe
1.00 · 7.1%
Ni
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-1.2002
eV/atom
Corrected total energy
-86.1101
eV
Raw total energy
-71.2668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
3.5256
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3D8_3_spg2

Decomposition

Li5Fe4NiO10 LiNi5O6 LiFeO2 LiO8

Computed at

2023-05-06 15:50:28.641726

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: agm005240765).

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 agm005240765
data_agm005240765
_cell_length_a     5.85598
_cell_length_b     5.85598
_cell_length_c     5.87735
_cell_angle_alpha  60.50685
_cell_angle_beta   60.50685
_cell_angle_gamma  58.48429
_cell_volume       141.85824
_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 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.27781 0.27781 0.20229 1.00000
  O2 O 0.74704 0.25100 0.21318 1.00000
  O3 O 0.25100 0.74704 0.21318 1.00000
  O4 O 0.77503 0.77503 0.21145 1.00000
  O5 O 0.22497 0.22497 0.78855 1.00000
  O6 O 0.74900 0.25296 0.78682 1.00000
  O7 O 0.25296 0.74900 0.78682 1.00000
  O8 O 0.72219 0.72219 0.79771 1.00000
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