Navigation

HEAS Data Platform · Materials Science Database

Li3NiO2F

Alexandria ALEX

Alex-ID: agm005284963 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Li3NiO2F
Alex-ID
agm005284963
Elements
4
Sites
28
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
294.20
ų
Cell a
3.5919
Å
Cell b
8.5844
Å
Cell c
9.5415
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3NiO2F
Li
12.00 · 42.9%
Ni
4.00 · 14.3%
O
8.00 · 28.6%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
-1.9084
eV/atom
Corrected total energy
-144.8851
eV
Raw total energy
-130.6108
eV

Electronic Structure

Indirect band gap
0.7268
eV
Direct band gap
0.7856
eV
DOS at Fermi level
-0.2253
Total magnetisation
7.9988
μB

Additional Information

Prototype ID

ABC2D3_13_spg58

Decomposition

Li2NiO2 LiF

Computed at

2023-05-11 09:46:51.084289

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: agm005284963).

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 agm005284963
data_agm005284963
_cell_length_a     3.59187
_cell_length_b     8.58445
_cell_length_c     9.54146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.20335
_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 0.09602 0.83160 1.00000
  Li2 Li 0.50000 0.11795 0.08311 1.00000
  Li3 Li 0.50000 0.15843 0.67469 1.00000
  Li4 Li 0.00000 0.34157 0.17469 1.00000
  Li5 Li 0.00000 0.38205 0.58311 1.00000
  Li6 Li 0.50000 0.40398 0.33160 1.00000
  Li7 Li 0.50000 0.59602 0.66840 1.00000
  Li8 Li 0.00000 0.61795 0.41689 1.00000
  Li9 Li 0.00000 0.65843 0.82531 1.00000
  Li10 Li 0.50000 0.84157 0.32531 1.00000
  Li11 Li 0.50000 0.88205 0.91689 1.00000
  Li12 Li 0.00000 0.90398 0.16840 1.00000
  Ni1 Ni 0.00000 0.12729 0.40526 1.00000
  Ni2 Ni 0.50000 0.37271 0.90526 1.00000
  Ni3 Ni 0.50000 0.62729 0.09474 1.00000
  Ni4 Ni 0.00000 0.87271 0.59474 1.00000
  O1 O 0.00000 0.10062 0.61338 1.00000
  O2 O 0.50000 0.14883 0.88394 1.00000
  O3 O 0.00000 0.35117 0.38394 1.00000
  O4 O 0.50000 0.39938 0.11338 1.00000
  O5 O 0.50000 0.60062 0.88662 1.00000
  O6 O 0.00000 0.64883 0.61606 1.00000
  O7 O 0.50000 0.85117 0.11606 1.00000
  O8 O 0.00000 0.89938 0.38662 1.00000
  F1 F 0.00000 0.12306 0.16692 1.00000
  F2 F 0.50000 0.37694 0.66692 1.00000
  F3 F 0.50000 0.62306 0.33308 1.00000
  F4 F 0.00000 0.87694 0.83308 1.00000
Get direct link