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LiNiOF2

Alexandria ALEX

Alex-ID: agm005270645 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LiNiOF2
Alex-ID
agm005270645
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
199.84
ų
Cell a
4.9408
Å
Cell b
4.9964
Å
Cell c
9.3629
Å
α angle
59.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiOF2
Li
4.00 · 20.0%
Ni
4.00 · 20.0%
O
4.00 · 20.0%
F
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-2.0349
eV/atom
Corrected total energy
-102.6870
eV
Raw total energy
-91.2218
eV

Electronic Structure

Indirect band gap
2.6171
eV
Direct band gap
2.7983
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9987
μB

Additional Information

Prototype ID

ABCD2_14_spg62

Decomposition

Li2NiF4 LiO8 NiO NiF2

Computed at

2023-05-08 05:18:26.461651

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: agm005270645).

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 agm005270645
data_agm005270645
_cell_length_a     4.94077
_cell_length_b     4.99642
_cell_length_c     9.36289
_cell_angle_alpha  59.83587
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.83612
_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 0.03448 0.27576 0.75769 1.00000
  Li2 Li 0.53448 0.72424 0.74231 1.00000
  Li3 Li 0.46552 0.27576 0.25769 1.00000
  Li4 Li 0.96552 0.72424 0.24231 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.10196 0.06203 0.03722 1.00000
  O2 O 0.60196 0.93797 0.46278 1.00000
  O3 O 0.39804 0.06203 0.53722 1.00000
  O4 O 0.89804 0.93797 0.96278 1.00000
  F1 F 0.58202 0.64504 0.25457 1.00000
  F2 F 0.14151 0.72860 0.41657 1.00000
  F3 F 0.64151 0.27140 0.08343 1.00000
  F4 F 0.08202 0.35496 0.24543 1.00000
  F5 F 0.91798 0.64504 0.75457 1.00000
  F6 F 0.35849 0.72860 0.91657 1.00000
  F7 F 0.85849 0.27140 0.58343 1.00000
  F8 F 0.41798 0.35496 0.74543 1.00000
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