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HEAS Data Platform · Materials Science Database

Li4Fe3NiO8

Alexandria ALEX

Alex-ID: agm078632032 · Space group: C222 (#21)

Alexandria Database API

Basic Information

Formula
Li4Fe3NiO8
Alex-ID
agm078632032
Elements
4
Sites
16
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
141.77
ų
Cell a
5.1676
Å
Cell b
5.1676
Å
Cell c
5.7464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe3NiO8
Li
4.00 · 25.0%
Fe
3.00 · 18.8%
Ni
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-1.7651
eV/atom
Corrected total energy
-106.7345
eV
Raw total energy
-90.7532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
4.1689
Total magnetisation
11.9808
μB

Additional Information

Prototype ID

AB3C4D8_149_spg21

Decomposition

Li5Fe4NiO10 Li2FeNiO4

Computed at

2025-01-09 16:55:44

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: agm078632032).

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 agm078632032
data_agm078632032
_cell_length_a     5.16757
_cell_length_b     5.16757
_cell_length_c     5.74642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.49683
_cell_volume       141.77367
_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 0.25031 1.00000
  Li2 Li 0.50000 0.00000 0.74969 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.74990 1.00000
  Fe2 Fe 0.50000 0.00000 0.25010 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.22192 0.26081 0.75972 1.00000
  O2 O 0.77808 0.73919 0.75972 1.00000
  O3 O 0.26081 0.22192 0.24028 1.00000
  O4 O 0.73919 0.77808 0.24028 1.00000
  O5 O 0.76536 0.23464 0.00000 1.00000
  O6 O 0.23464 0.76536 0.00000 1.00000
  O7 O 0.73764 0.26236 0.50000 1.00000
  O8 O 0.26236 0.73764 0.50000 1.00000
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