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Ni(PO3)3

Alexandria ALEX

Alex-ID: agm005997272 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
Ni(PO3)3
Alex-ID
agm005997272
Elements
3
Sites
26
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
315.24
ų
Cell a
6.7113
Å
Cell b
6.7113
Å
Cell c
7.0111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(PO3)3
Ni
2.00 · 7.7%
P
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-2.1585
eV/atom
Corrected total energy
-189.3953
eV
Raw total energy
-172.4261
eV

Electronic Structure

Indirect band gap
0.0028
eV
Direct band gap
0.0630
eV
DOS at Fermi level
16.5256
Total magnetisation
6.2100
μB

Additional Information

Prototype ID

AB3C9_388_spg20

Decomposition

NiP4O11 Ni(PO3)2 NiO8

Computed at

2023-08-10 06:25:36.249861

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: agm005997272).

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 agm005997272
data_agm005997272
_cell_length_a     6.71131
_cell_length_b     6.71131
_cell_length_c     7.01109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.39818
_cell_volume       315.23626
_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 0.68856 0.68856 0.00000 1.00000
  Ni2 Ni 0.31144 0.31144 0.50000 1.00000
  P1 P 0.19259 0.78267 0.03750 1.00000
  P2 P 0.80741 0.21733 0.53750 1.00000
  P3 P 0.78267 0.19259 0.96250 1.00000
  P4 P 0.21733 0.80741 0.46250 1.00000
  P5 P 0.22507 0.22507 0.00000 1.00000
  P6 P 0.77493 0.77493 0.50000 1.00000
  O1 O 0.23653 0.99517 0.93728 1.00000
  O2 O 0.76347 0.00483 0.43728 1.00000
  O3 O 0.99517 0.23653 0.06272 1.00000
  O4 O 0.00483 0.76347 0.56272 1.00000
  O5 O 0.26852 0.33648 0.81686 1.00000
  O6 O 0.73148 0.66352 0.31686 1.00000
  O7 O 0.33648 0.26852 0.18314 1.00000
  O8 O 0.66352 0.73148 0.68314 1.00000
  O9 O 0.32389 0.61819 0.47541 1.00000
  O10 O 0.67611 0.38181 0.97541 1.00000
  O11 O 0.61819 0.32389 0.52459 1.00000
  O12 O 0.38181 0.67611 0.02459 1.00000
  O13 O 0.31259 0.99960 0.53750 1.00000
  O14 O 0.68741 0.00040 0.03750 1.00000
  O15 O 0.99960 0.31259 0.46250 1.00000
  O16 O 0.00040 0.68741 0.96250 1.00000
  O17 O 0.14838 0.85162 0.25000 1.00000
  O18 O 0.85162 0.14838 0.75000 1.00000
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