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Li4Fe3NiO8

Alexandria ALEX

Alex-ID: agm005282567 · Space group: P1 (#1)

Basic Information

Formula
Li4Fe3NiO8
Alex-ID
agm005282567
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.74
ų
Cell a
5.1300
Å
Cell b
5.4398
Å
Cell c
6.4767
Å
α angle
89.70
°
β angle
90.06
°
γ angle
89.82
°

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
0.3513
eV/atom
Formation energy
-1.5316
eV/atom
Corrected total energy
-102.9990
eV
Raw total energy
-87.0177
eV

Electronic Structure

Indirect band gap
1.0374
eV
Direct band gap
1.0952
eV
DOS at Fermi level
-0.0064
Total magnetisation
9.9962
μB

Additional Information

Prototype ID

AB3C4D8_10_spg1

Decomposition

Li5Fe4NiO10 Li2FeNiO4

Computed at

2023-05-07 05:29:23.362004

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: agm005282567).

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 agm005282567
data_agm005282567
_cell_length_a     5.13001
_cell_length_b     5.43979
_cell_length_c     6.47670
_cell_angle_alpha  89.69718
_cell_angle_beta   90.06336
_cell_angle_gamma  89.82398
_cell_volume       180.73641
_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 0.00747 0.08412 0.37650 1.00000
  Li2 Li 0.49925 0.41377 0.87427 1.00000
  Li3 Li 0.00324 0.58956 0.12625 1.00000
  Li4 Li 0.50288 0.91374 0.62252 1.00000
  Fe1 Fe 0.00370 0.08458 0.87694 1.00000
  Fe2 Fe 0.49134 0.41377 0.36991 1.00000
  Fe3 Fe 0.99159 0.58760 0.62652 1.00000
  Ni1 Ni 0.50521 0.91391 0.12816 1.00000
  O1 O 0.62881 0.06305 0.88545 1.00000
  O2 O 0.61865 0.08929 0.35755 1.00000
  O3 O 0.10665 0.41918 0.86448 1.00000
  O4 O 0.12682 0.44137 0.39193 1.00000
  O5 O 0.62533 0.55446 0.60639 1.00000
  O6 O 0.60849 0.58628 0.13584 1.00000
  O7 O 0.11620 0.91240 0.63706 1.00000
  O8 O 0.13797 0.93291 0.12022 1.00000
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