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LiNiP2O7

Alexandria ALEX

Alex-ID: agm005268988 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiNiP2O7
Alex-ID
agm005268988
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
278.82
ų
Cell a
8.3979
Å
Cell b
4.9292
Å
Cell c
7.0973
Å
α angle
71.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiP2O7
Li
2.00 · 9.1%
Ni
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-2.2527
eV/atom
Corrected total energy
-156.0096
eV
Raw total energy
-141.8495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
9.9703
Total magnetisation
5.1935
μB

Additional Information

Prototype ID

ABC2D7_7_spg4

Decomposition

LiNi2P3O10 LiPO3 LiO8 LiNi(PO3)3

Computed at

2023-05-09 01:06:50.966838

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: agm005268988).

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 agm005268988
data_agm005268988
_cell_length_a     8.39786
_cell_length_b     4.92924
_cell_length_c     7.09729
_cell_angle_alpha  71.63193
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.82473
_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 0.15174 0.16758 0.35072 1.00000
  Li2 Li 0.65174 0.83242 0.64928 1.00000
  Ni1 Ni 0.99734 0.79098 0.71880 1.00000
  Ni2 Ni 0.49734 0.20902 0.28120 1.00000
  P1 P 0.32299 0.60197 0.53182 1.00000
  P2 P 0.71548 0.76901 0.07859 1.00000
  P3 P 0.21548 0.23099 0.92141 1.00000
  P4 P 0.82299 0.39803 0.46818 1.00000
  O1 O 0.84529 0.59214 0.23573 1.00000
  O2 O 0.82500 0.60012 0.59249 1.00000
  O3 O 0.96387 0.19191 0.50522 1.00000
  O4 O 0.79705 0.85295 0.87744 1.00000
  O5 O 0.46387 0.80809 0.49478 1.00000
  O6 O 0.66358 0.24234 0.48491 1.00000
  O7 O 0.29705 0.14705 0.12256 1.00000
  O8 O 0.06835 0.41900 0.92184 1.00000
  O9 O 0.15452 0.97948 0.86178 1.00000
  O10 O 0.16358 0.75766 0.51509 1.00000
  O11 O 0.65452 0.02052 0.13822 1.00000
  O12 O 0.32500 0.39988 0.40751 1.00000
  O13 O 0.34529 0.40786 0.76427 1.00000
  O14 O 0.56835 0.58100 0.07816 1.00000
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