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NiP2O7

Alexandria ALEX

Alex-ID: agm005221672 · Space group: P-1 (#2)

Basic Information

Formula
NiP2O7
Alex-ID
agm005221672
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.19
ų
Cell a
5.3423
Å
Cell b
6.9214
Å
Cell c
8.4355
Å
α angle
70.60
°
β angle
89.47
°
γ angle
89.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiP2O7
Ni
2.00 · 10.0%
P
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
-1.9605
eV/atom
Corrected total energy
-141.8318
eV
Raw total energy
-127.6718
eV

Electronic Structure

Indirect band gap
0.0016
eV
Direct band gap
0.1578
eV
DOS at Fermi level
6.0965
Total magnetisation
8.0317
μB

Additional Information

Prototype ID

AB2C7_72_spg2

Decomposition

NiP4O11 Ni(PO3)2 NiO8

Computed at

2023-05-08 16:36:37.957701

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: agm005221672).

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 agm005221672
data_agm005221672
_cell_length_a     5.34234
_cell_length_b     6.92143
_cell_length_c     8.43550
_cell_angle_alpha  70.59954
_cell_angle_beta   89.47250
_cell_angle_gamma  89.59790
_cell_volume       294.19076
_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
  Ni1 Ni 0.75032 0.79189 0.27271 1.00000
  Ni2 Ni 0.24968 0.20811 0.72729 1.00000
  P1 P 0.25460 0.44804 0.30853 1.00000
  P2 P 0.75485 0.88543 0.83584 1.00000
  P3 P 0.74540 0.55196 0.69147 1.00000
  P4 P 0.24515 0.11457 0.16416 1.00000
  O1 O 0.48911 0.57806 0.27853 1.00000
  O2 O 0.51875 0.98927 0.74647 1.00000
  O3 O 0.24274 0.12326 0.98251 1.00000
  O4 O 0.00843 0.01582 0.25780 1.00000
  O5 O 0.75168 0.65111 0.83970 1.00000
  O6 O 0.02396 0.58301 0.28626 1.00000
  O7 O 0.51089 0.42194 0.72147 1.00000
  O8 O 0.25698 0.27292 0.47507 1.00000
  O9 O 0.99157 0.98418 0.74220 1.00000
  O10 O 0.75726 0.87674 0.01749 1.00000
  O11 O 0.74302 0.72708 0.52493 1.00000
  O12 O 0.48125 0.01073 0.25353 1.00000
  O13 O 0.24832 0.34889 0.16030 1.00000
  O14 O 0.97604 0.41699 0.71374 1.00000
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