LiNi(PO3)3

Alexandria ALEX

Alex-ID: agm005228459 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiNi(PO3)3

Alex-ID

agm005228459

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

325.83

Å³

Cell a

7.0303

Cell b

6.4696

Cell c

7.4380

α angle

86.76

β angle

74.75

γ angle

88.19

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

0.0191

eV/atom

Formation energy

-2.4365

eV/atom

Corrected total energy

-205.3252

Raw total energy

-188.3560

Electronic Structure

Indirect band gap

4.4424

Direct band gap

4.4524

DOS at Fermi level

0.0000

Total magnetisation

4.1089

μB

Additional Information

Prototype ID

ABC3D9_38_spg2

Decomposition

LiNi(PO3)3

Computed at

2022-12-13 04:36:23.898559

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: agm005228459).

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 agm005228459
data_agm005228459
_cell_length_a     7.03034
_cell_length_b     6.46961
_cell_length_c     7.43804
_cell_angle_alpha  86.76152
_cell_angle_beta   74.75055
_cell_angle_gamma  88.18819
_cell_volume       325.82616
_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 0.98471 0.82738 0.85811 1.00000
  Li2 Li 0.01529 0.17262 0.14189 1.00000
  Ni1 Ni 0.41663 0.86607 0.86206 1.00000
  Ni2 Ni 0.58337 0.13393 0.13794 1.00000
  P1 P 0.74309 0.86380 0.44612 1.00000
  P2 P 0.10499 0.66340 0.22630 1.00000
  P3 P 0.52636 0.64503 0.21766 1.00000
  P4 P 0.47364 0.35497 0.78234 1.00000
  P5 P 0.89501 0.33660 0.77370 1.00000
  P6 P 0.25691 0.13620 0.55388 1.00000
  O1 O 0.23560 0.95099 0.69085 1.00000
  O2 O 0.67293 0.89432 0.65061 1.00000
  O3 O 0.13562 0.83949 0.07578 1.00000
  O4 O 0.57549 0.82525 0.07125 1.00000
  O5 O 0.95305 0.74775 0.41338 1.00000
  O6 O 0.60202 0.69708 0.39468 1.00000
  O7 O 0.29422 0.64380 0.31124 1.00000
  O8 O 0.39777 0.56188 0.84519 1.00000
  O9 O 0.95540 0.54241 0.81312 1.00000
  O10 O 0.04460 0.45759 0.18688 1.00000
  O11 O 0.60223 0.43812 0.15481 1.00000
  O12 O 0.70578 0.35620 0.68876 1.00000
  O13 O 0.39798 0.30292 0.60532 1.00000
  O14 O 0.04695 0.25225 0.58662 1.00000
  O15 O 0.42451 0.17475 0.92875 1.00000
  O16 O 0.86438 0.16051 0.92422 1.00000
  O17 O 0.32707 0.10568 0.34939 1.00000
  O18 O 0.76440 0.04901 0.30915 1.00000

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