LiNi(PO3)3

Alexandria ALEX

Alex-ID: agm005270762 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiNi(PO3)3

Alex-ID

agm005270762

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

317.36

Å³

Cell a

6.5002

Cell b

6.8501

Cell c

7.3063

α angle

102.30

β angle

92.71

γ angle

91.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiNi(PO3)3

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0284

eV/atom

Formation energy

-2.4271

eV/atom

Corrected total energy

-205.0625

Raw total energy

-188.0933

Electronic Structure

Indirect band gap

4.2776

Direct band gap

4.2804

DOS at Fermi level

0.0000

Total magnetisation

3.8661

μB

Additional Information

Prototype ID

ABC3D9_38_spg2

Decomposition

LiNi(PO3)3

Computed at

2022-12-13 01:40:57.114602

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: agm005270762).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005270762
data_agm005270762
_cell_length_a     6.50020
_cell_length_b     6.85011
_cell_length_c     7.30634
_cell_angle_alpha  102.30172
_cell_angle_beta   92.70688
_cell_angle_gamma  91.11174
_cell_volume       317.36048
_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 0.85496 0.41254 0.17313 1.00000
  Li2 Li 0.14504 0.58746 0.82687 1.00000
  Ni1 Ni 0.85458 0.90798 0.13815 1.00000
  Ni2 Ni 0.14542 0.09202 0.86185 1.00000
  P1 P 0.86155 0.77910 0.54813 1.00000
  P2 P 0.65713 0.10878 0.78569 1.00000
  P3 P 0.65631 0.55252 0.79417 1.00000
  P4 P 0.34369 0.44748 0.20583 1.00000
  P5 P 0.34287 0.89122 0.21431 1.00000
  P6 P 0.13845 0.22090 0.45187 1.00000
  O1 O 0.94645 0.18447 0.32297 1.00000
  O2 O 0.88396 0.72668 0.33909 1.00000
  O3 O 0.82968 0.62962 0.94093 1.00000
  O4 O 0.83160 0.09671 0.93185 1.00000
  O5 O 0.71670 0.96902 0.58965 1.00000
  O6 O 0.72128 0.60367 0.59623 1.00000
  O7 O 0.67780 0.31597 0.72488 1.00000
  O8 O 0.55856 0.39361 0.16765 1.00000
  O9 O 0.55576 0.94161 0.17533 1.00000
  O10 O 0.44424 0.05839 0.82467 1.00000
  O11 O 0.44144 0.60639 0.83235 1.00000
  O12 O 0.32220 0.68403 0.27512 1.00000
  O13 O 0.27872 0.39633 0.40377 1.00000
  O14 O 0.28330 0.03098 0.41035 1.00000
  O15 O 0.16840 0.90329 0.06815 1.00000
  O16 O 0.17032 0.37038 0.05907 1.00000
  O17 O 0.11604 0.27332 0.66091 1.00000
  O18 O 0.05355 0.81553 0.67703 1.00000

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