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HEAS Data Platform · Materials Science Database

Ni2(PO3)3

Alexandria ALEX

Alex-ID: agm005636741 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ni2(PO3)3
Alex-ID
agm005636741
Elements
3
Sites
28
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
335.57
ų
Cell a
6.3566
Å
Cell b
6.3566
Å
Cell c
9.5896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2(PO3)3
Ni
4.00 · 14.3%
P
6.00 · 21.4%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.2426
eV/atom
Formation energy
-1.9880
eV/atom
Corrected total energy
-200.5070
eV
Raw total energy
-179.2098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.9207
Total magnetisation
6.0597
μB

Additional Information

Prototype ID

A2B3C9_208_spg193

Decomposition

Ni(PO3)2 Ni

Computed at

2023-06-14 09:14:07.023624

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: agm005636741).

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 agm005636741
data_agm005636741
_cell_length_a     6.35662
_cell_length_b     6.35662
_cell_length_c     9.58961
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99999
_cell_angle_gamma  120.00001
_cell_volume       335.57030
_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 0.66667 0.33333 0.50005 1.00000
  Ni2 Ni 0.66667 0.33333 0.99995 1.00000
  Ni3 Ni 0.33333 0.66667 0.00005 1.00000
  Ni4 Ni 0.33333 0.66667 0.49995 1.00000
  P1 P 0.73090 0.73068 0.25000 1.00000
  P2 P 0.26932 0.00022 0.25000 1.00000
  P3 P 0.99978 0.26910 0.25000 1.00000
  P4 P 0.00022 0.73090 0.75000 1.00000
  P5 P 0.73068 0.99978 0.75000 1.00000
  P6 P 0.26910 0.26932 0.75000 1.00000
  O1 O 0.77268 0.77250 0.75000 1.00000
  O2 O 0.61239 0.61213 0.38656 1.00000
  O3 O 0.61239 0.61213 0.11344 1.00000
  O4 O 0.22750 0.00018 0.75000 1.00000
  O5 O 0.99974 0.38761 0.11344 1.00000
  O6 O 0.99974 0.38761 0.38656 1.00000
  O7 O 0.38787 0.00026 0.11344 1.00000
  O8 O 0.38787 0.00026 0.38656 1.00000
  O9 O 0.00018 0.77268 0.25000 1.00000
  O10 O 0.99982 0.22732 0.75000 1.00000
  O11 O 0.61213 0.99974 0.88656 1.00000
  O12 O 0.61213 0.99974 0.61344 1.00000
  O13 O 0.00026 0.61239 0.61344 1.00000
  O14 O 0.00026 0.61239 0.88656 1.00000
  O15 O 0.77250 0.99982 0.25000 1.00000
  O16 O 0.38761 0.38787 0.61344 1.00000
  O17 O 0.38761 0.38787 0.88656 1.00000
  O18 O 0.22732 0.22750 0.25000 1.00000
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