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LiNiPO4

Alexandria ALEX

Alex-ID: agm005240627 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiNiPO4
Alex-ID
agm005240627
Elements
4
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.11
ų
Cell a
4.8600
Å
Cell b
4.8600
Å
Cell c
14.1275
Å
α angle
78.14
°
β angle
78.14
°
γ angle
100.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiPO4
Li
4.00 · 14.3%
Ni
4.00 · 14.3%
P
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-2.2134
eV/atom
Corrected total energy
-193.7361
eV
Raw total energy
-173.8434
eV

Electronic Structure

Indirect band gap
3.2213
eV
Direct band gap
3.2213
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9982
μB

Additional Information

Prototype ID

ABCD4_421_spg12

Decomposition

LiNiPO4

Computed at

2023-05-11 17:01:04.363712

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: agm005240627).

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 agm005240627
data_agm005240627
_cell_length_a     4.85997
_cell_length_b     4.85997
_cell_length_c     14.12746
_cell_angle_alpha  78.14054
_cell_angle_beta   78.14054
_cell_angle_gamma  100.90836
_cell_volume       310.11404
_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 0.31354 0.18701 0.99990 1.00000
  Li2 Li 0.81299 0.68646 0.50010 1.00000
  Li3 Li 0.18701 0.31354 0.49990 1.00000
  Li4 Li 0.68646 0.81299 0.00010 1.00000
  Ni1 Ni 0.25043 0.24959 0.25000 1.00000
  Ni2 Ni 0.75041 0.74957 0.25000 1.00000
  Ni3 Ni 0.24959 0.25043 0.75000 1.00000
  Ni4 Ni 0.74957 0.75041 0.75000 1.00000
  P1 P 0.24323 0.74393 0.61992 1.00000
  P2 P 0.25607 0.75677 0.88008 1.00000
  P3 P 0.74393 0.24323 0.11992 1.00000
  P4 P 0.75677 0.25607 0.38008 1.00000
  O1 O 0.00005 0.50092 0.70328 1.00000
  O2 O 0.50092 0.00005 0.20328 1.00000
  O3 O 0.49908 0.99995 0.79672 1.00000
  O4 O 0.99995 0.49908 0.29672 1.00000
  O5 O 0.96637 0.82599 0.86087 1.00000
  O6 O 0.82599 0.96637 0.36087 1.00000
  O7 O 0.17401 0.03363 0.63913 1.00000
  O8 O 0.03363 0.17401 0.13913 1.00000
  O9 O 0.32558 0.46720 0.86080 1.00000
  O10 O 0.46720 0.32558 0.36080 1.00000
  O11 O 0.53280 0.67442 0.63920 1.00000
  O12 O 0.67442 0.53280 0.13920 1.00000
  O13 O 0.22110 0.72157 0.51569 1.00000
  O14 O 0.72157 0.22110 0.01569 1.00000
  O15 O 0.27843 0.77890 0.98431 1.00000
  O16 O 0.77890 0.27843 0.48431 1.00000
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