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HEAS Data Platform · Materials Science Database

LiNi4O4F

Alexandria ALEX

Alex-ID: agm005506470 · Space group: I4/mmm (#139)

Basic Information

Formula
LiNi4O4F
Alex-ID
agm005506470
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.41
ų
Cell a
10.8129
Å
Cell b
10.8129
Å
Cell c
10.8129
Å
α angle
164.23
°
β angle
164.23
°
γ angle
22.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi4O4F
Li
1.00 · 10.0%
Ni
4.00 · 40.0%
O
4.00 · 40.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-1.3047
eV/atom
Corrected total energy
-59.3501
eV
Raw total energy
-47.8849
eV

Electronic Structure

Indirect band gap
2.2467
eV
Direct band gap
2.8566
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC4D4_5_spg139

Decomposition

NiO LiF

Computed at

2023-03-20 07:09:11.471006

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: agm005506470).

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 agm005506470
data_agm005506470
_cell_length_a     10.81290
_cell_length_b     10.81290
_cell_length_c     10.81290
_cell_angle_alpha  164.22569
_cell_angle_beta   164.22569
_cell_angle_gamma  22.37985
_cell_volume       93.41179
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.60140 0.60140 0.00000 1.00000
  Ni2 Ni 0.19945 0.19945 0.00000 1.00000
  Ni3 Ni 0.80055 0.80055 0.00000 1.00000
  Ni4 Ni 0.39860 0.39860 0.00000 1.00000
  O1 O 0.09928 0.09928 0.00000 1.00000
  O2 O 0.70001 0.70001 0.00000 1.00000
  O3 O 0.29999 0.29999 0.00000 1.00000
  O4 O 0.90072 0.90072 0.00000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
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