Navigation

HEAS Data Platform · Materials Science Database

LiNi3OF5

Alexandria ALEX

Alex-ID: agm005507607 · Space group: P1 (#1)

Basic Information

Formula
LiNi3OF5
Alex-ID
agm005507607
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.23
ų
Cell a
5.0477
Å
Cell b
5.3116
Å
Cell c
6.6978
Å
α angle
132.27
°
β angle
81.59
°
γ angle
118.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi3OF5
Li
1.00 · 10.0%
Ni
3.00 · 30.0%
O
1.00 · 10.0%
F
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-1.9720
eV/atom
Corrected total energy
-51.0468
eV
Raw total energy
-43.8526
eV

Electronic Structure

Indirect band gap
2.4028
eV
Direct band gap
2.4908
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0091
μB

Additional Information

Prototype ID

ABC3D5_71_spg1

Decomposition

Li2NiF4 NiO NiF2

Computed at

2023-03-20 09:24:35.632496

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: agm005507607).

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 agm005507607
data_agm005507607
_cell_length_a     5.04770
_cell_length_b     5.31161
_cell_length_c     6.69779
_cell_angle_alpha  132.27048
_cell_angle_beta   81.59013
_cell_angle_gamma  118.04973
_cell_volume       113.22935
_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 0.12547 0.77468 0.48601 1.00000
  Ni1 Ni 0.66527 0.31379 0.01522 1.00000
  Ni2 Ni 0.36249 0.70809 0.00811 1.00000
  Ni3 Ni 0.84313 0.20237 0.49034 1.00000
  O1 O 0.73602 0.22883 0.23895 1.00000
  F1 F 0.55778 0.35591 0.75607 1.00000
  F2 F 0.05581 0.86481 0.24849 1.00000
  F3 F 0.95626 0.16111 0.75085 1.00000
  F4 F 0.25047 0.75009 0.74925 1.00000
  F5 F 0.44730 0.64032 0.25670 1.00000
Get direct link