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LiNiP2O7

Alexandria ALEX

Alex-ID: agm005282296 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiNiP2O7
Alex-ID
agm005282296
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
277.33
ų
Cell a
8.4362
Å
Cell b
4.9515
Å
Cell c
6.9449
Å
α angle
72.94
°
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
0.1154
eV/atom
Formation energy
-2.1992
eV/atom
Corrected total energy
-154.8321
eV
Raw total energy
-140.6721
eV

Electronic Structure

Indirect band gap
0.1154
eV
Direct band gap
0.1154
eV
DOS at Fermi level
1.7120
Total magnetisation
1.9388
μB

Additional Information

Prototype ID

ABC2D7_4_spg4

Decomposition

LiNi2P3O10 LiPO3 LiO8 LiNi(PO3)3

Computed at

2023-05-09 01:35:43.129594

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: agm005282296).

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 agm005282296
data_agm005282296
_cell_length_a     8.43621
_cell_length_b     4.95149
_cell_length_c     6.94488
_cell_angle_alpha  72.93707
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.33079
_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 0.49334 0.15405 0.30741 1.00000
  Li2 Li 0.99334 0.84595 0.69259 1.00000
  Ni1 Ni 0.84637 0.18824 0.31661 1.00000
  Ni2 Ni 0.34637 0.81176 0.68339 1.00000
  P1 P 0.18399 0.40474 0.45097 1.00000
  P2 P 0.79001 0.18962 0.94549 1.00000
  P3 P 0.29001 0.81038 0.05451 1.00000
  P4 P 0.68399 0.59526 0.54903 1.00000
  O1 O 0.33300 0.03872 0.14391 1.00000
  O2 O 0.68310 0.10685 0.13777 1.00000
  O3 O 0.02771 0.23865 0.47480 1.00000
  O4 O 0.32900 0.21005 0.50418 1.00000
  O5 O 0.67854 0.37467 0.43449 1.00000
  O6 O 0.43213 0.68691 0.96227 1.00000
  O7 O 0.19559 0.56161 0.21170 1.00000
  O8 O 0.69559 0.43839 0.78830 1.00000
  O9 O 0.93213 0.31309 0.03773 1.00000
  O10 O 0.17854 0.62533 0.56551 1.00000
  O11 O 0.82900 0.78995 0.49582 1.00000
  O12 O 0.52771 0.76135 0.52520 1.00000
  O13 O 0.18310 0.89315 0.86223 1.00000
  O14 O 0.83300 0.96128 0.85609 1.00000
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