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Ni(PO3)2

Alexandria ALEX

Alex-ID: agm005658450 · Space group: C2/c (#15)

Basic Information

Formula
Ni(PO3)2
Alex-ID
agm005658450
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
206.63
ų
Cell a
5.0391
Å
Cell b
6.5849
Å
Cell c
6.5849
Å
α angle
84.57
°
β angle
76.63
°
γ angle
76.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(PO3)2
Ni
2.00 · 11.1%
P
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-2.3066
eV/atom
Corrected total energy
-134.2249
eV
Raw total energy
-121.4694
eV

Electronic Structure

Indirect band gap
4.5213
eV
Direct band gap
4.5533
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0321
μB

Additional Information

Prototype ID

AB2C6_1174_spg15

Decomposition

Ni(PO3)2

Computed at

2023-07-09 01:50:26.266943

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: agm005658450).

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 agm005658450
data_agm005658450
_cell_length_a     5.03909
_cell_length_b     6.58490
_cell_length_c     6.58490
_cell_angle_alpha  84.56681
_cell_angle_beta   76.63399
_cell_angle_gamma  76.63399
_cell_volume       206.62646
_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 0.25000 0.89419 0.10581 1.00000
  Ni2 Ni 0.75000 0.10581 0.89419 1.00000
  P1 P 0.24050 0.37890 0.19711 1.00000
  P2 P 0.74050 0.19711 0.37890 1.00000
  P3 P 0.25950 0.80289 0.62110 1.00000
  P4 P 0.75950 0.62110 0.80289 1.00000
  O1 O 0.33922 0.19887 0.05008 1.00000
  O2 O 0.83922 0.05008 0.19887 1.00000
  O3 O 0.16078 0.94992 0.80113 1.00000
  O4 O 0.66078 0.80113 0.94992 1.00000
  O5 O 0.19470 0.59722 0.10803 1.00000
  O6 O 0.69470 0.10803 0.59722 1.00000
  O7 O 0.30530 0.89197 0.40278 1.00000
  O8 O 0.80530 0.40278 0.89197 1.00000
  O9 O 0.45629 0.35620 0.34938 1.00000
  O10 O 0.95629 0.34938 0.35620 1.00000
  O11 O 0.04371 0.65062 0.64380 1.00000
  O12 O 0.54371 0.64380 0.65062 1.00000
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