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LiNiPO4F

Alexandria ALEX

Alex-ID: agm005265804 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiNiPO4F
Alex-ID
agm005265804
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.72
ų
Cell a
5.1455
Å
Cell b
5.4360
Å
Cell c
7.2895
Å
α angle
107.26
°
β angle
106.00
°
γ angle
101.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiPO4F
Li
2.00 · 12.5%
Ni
2.00 · 12.5%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-2.1871
eV/atom
Corrected total energy
-103.7161
eV
Raw total energy
-93.7698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
5.8902
Total magnetisation
1.9688
μB

Additional Information

Prototype ID

ABCDE4_9_spg9

Decomposition

Li2Ni3(P2O7)2 Ni(OF)2 LiO2F Li2NiF4

Computed at

2023-05-07 12:07:00.808474

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: agm005265804).

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 agm005265804
data_agm005265804
_cell_length_a     5.14552
_cell_length_b     5.43605
_cell_length_c     7.28947
_cell_angle_alpha  107.26496
_cell_angle_beta   106.00032
_cell_angle_gamma  101.89502
_cell_volume       177.72050
_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 0.30301 0.67535 0.30895 1.00000
  Li2 Li 0.69699 0.32465 0.69105 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  P1 P 0.29694 0.65985 0.75123 1.00000
  P2 P 0.70306 0.34015 0.24877 1.00000
  O1 O 0.58241 0.80964 0.94165 1.00000
  O2 O 0.67990 0.62600 0.34477 1.00000
  O3 O 0.32010 0.37400 0.65523 1.00000
  O4 O 0.27145 0.80100 0.59461 1.00000
  O5 O 0.41759 0.19036 0.05835 1.00000
  O6 O 0.72855 0.19900 0.40539 1.00000
  O7 O 0.95234 0.34979 0.16917 1.00000
  O8 O 0.04766 0.65021 0.83083 1.00000
  F1 F 0.12233 0.92677 0.25822 1.00000
  F2 F 0.87767 0.07323 0.74178 1.00000
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