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LiNiP2O7

Alexandria ALEX

Alex-ID: agm005256345 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiNiP2O7
Alex-ID
agm005256345
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.97
ų
Cell a
5.0696
Å
Cell b
6.8696
Å
Cell c
8.3684
Å
α angle
68.07
°
β angle
87.53
°
γ angle
87.49
°

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
0.0947
eV/atom
Formation energy
-2.2199
eV/atom
Corrected total energy
-155.2876
eV
Raw total energy
-141.1275
eV

Electronic Structure

Indirect band gap
0.1237
eV
Direct band gap
0.1418
eV
DOS at Fermi level
7.6073
Total magnetisation
6.0671
μB

Additional Information

Prototype ID

ABC2D7_150_spg1

Decomposition

LiNi2P3O10 LiPO3 LiO8 LiNi(PO3)3

Computed at

2023-05-09 01:48:54.975899

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: agm005256345).

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 agm005256345
data_agm005256345
_cell_length_a     5.06959
_cell_length_b     6.86964
_cell_length_c     8.36843
_cell_angle_alpha  68.06681
_cell_angle_beta   87.52581
_cell_angle_gamma  87.49239
_cell_volume       269.97425
_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 0.27410 0.81782 0.00115 1.00000
  Li2 Li 0.78019 0.19035 0.43826 1.00000
  Ni1 Ni 0.24705 0.20843 0.71685 1.00000
  Ni2 Ni 0.75434 0.78047 0.26925 1.00000
  P1 P 0.76489 0.89401 0.82560 1.00000
  P2 P 0.72271 0.55079 0.69298 1.00000
  P3 P 0.23386 0.11692 0.17509 1.00000
  P4 P 0.27695 0.45371 0.30613 1.00000
  O1 O 0.27995 0.35415 0.15460 1.00000
  O2 O 0.92607 0.37152 0.76235 1.00000
  O3 O 0.06275 0.92174 0.79475 1.00000
  O4 O 0.11659 0.65827 0.22241 1.00000
  O5 O 0.14424 0.29255 0.46541 1.00000
  O6 O 0.95275 0.06172 0.24833 1.00000
  O7 O 0.26508 0.11227 0.99337 1.00000
  O8 O 0.45285 0.46214 0.69495 1.00000
  O9 O 0.44339 0.97521 0.29185 1.00000
  O10 O 0.80767 0.71564 0.52121 1.00000
  O11 O 0.60278 0.05718 0.68425 1.00000
  O12 O 0.66540 0.87165 0.00777 1.00000
  O13 O 0.69929 0.66222 0.83106 1.00000
  O14 O 0.56772 0.48737 0.32789 1.00000
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