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Li4Fe3(NiO4)3

Alexandria ALEX

Alex-ID: agm005290802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li4Fe3(NiO4)3
Alex-ID
agm005290802
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.67
ų
Cell a
5.9171
Å
Cell b
5.9532
Å
Cell c
6.5620
Å
α angle
103.55
°
β angle
102.63
°
γ angle
91.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Fe3(NiO4)3
Li
4.00 · 18.2%
Fe
3.00 · 13.6%
Ni
3.00 · 13.6%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-1.4949
eV/atom
Corrected total energy
-142.7816
eV
Raw total energy
-119.6631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
5.7537
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

A3B3C4D12_16_spg2

Decomposition

Li5Fe4NiO10 LiNi5O6 LiFeO2 LiO8

Computed at

2023-05-09 00:10:28.146094

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: agm005290802).

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 agm005290802
data_agm005290802
_cell_length_a     5.91708
_cell_length_b     5.95323
_cell_length_c     6.56199
_cell_angle_alpha  103.54664
_cell_angle_beta   102.63029
_cell_angle_gamma  91.11322
_cell_volume       218.67348
_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 0.82517 0.84233 0.34047 1.00000
  Li2 Li 0.17483 0.15767 0.65953 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.17113 0.66706 0.66630 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Fe3 Fe 0.82887 0.33294 0.33370 1.00000
  Ni1 Ni 0.66467 0.66991 0.66345 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.33533 0.33009 0.33655 1.00000
  O1 O 0.24875 0.74207 0.97372 1.00000
  O2 O 0.59958 0.10519 0.32280 1.00000
  O3 O 0.75714 0.77850 0.99275 1.00000
  O4 O 0.05409 0.10660 0.31535 1.00000
  O5 O 0.39325 0.44466 0.66196 1.00000
  O6 O 0.93059 0.43207 0.64870 1.00000
  O7 O 0.40042 0.89481 0.67720 1.00000
  O8 O 0.94591 0.89340 0.68465 1.00000
  O9 O 0.24286 0.22150 0.00725 1.00000
  O10 O 0.60675 0.55534 0.33804 1.00000
  O11 O 0.75125 0.25793 0.02628 1.00000
  O12 O 0.06941 0.56793 0.35130 1.00000
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