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Na2Ni(PO3)4

Alexandria ALEX

Alex-ID: agm011654591 · Space group: P-1 (#2)

Basic Information

Formula
Na2Ni(PO3)4
Alex-ID
agm011654591
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.96
ų
Cell a
5.3228
Å
Cell b
7.0271
Å
Cell c
8.9575
Å
α angle
107.94
°
β angle
101.79
°
γ angle
105.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ni(PO3)4
Na
2.00 · 10.5%
Ni
1.00 · 5.3%
P
4.00 · 21.1%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-2.4840
eV/atom
Corrected total energy
-136.7555
eV
Raw total energy
-126.1640
eV

Electronic Structure

Indirect band gap
4.5808
eV
Direct band gap
4.5882
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9049
μB

Additional Information

Prototype ID

AB2C4D12_111_spg2

Decomposition

NaNi(PO3)3 NaPO3

Computed at

2024-04-08 11:07:10

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: agm011654591).

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 agm011654591
data_agm011654591
_cell_length_a     5.32282
_cell_length_b     7.02714
_cell_length_c     8.95753
_cell_angle_alpha  107.93627
_cell_angle_beta   101.78687
_cell_angle_gamma  105.87831
_cell_volume       290.96383
_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
  Na1 Na 0.00897 0.27976 0.36686 1.00000
  Na2 Na 0.99103 0.72024 0.63314 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.54198 0.19444 0.88904 1.00000
  P2 P 0.47465 0.54503 0.77941 1.00000
  P3 P 0.45802 0.80556 0.11096 1.00000
  P4 P 0.52535 0.45497 0.22059 1.00000
  O1 O 0.76616 0.69393 0.82311 1.00000
  O2 O 0.77726 0.12625 0.86261 1.00000
  O3 O 0.64442 0.38707 0.06805 1.00000
  O4 O 0.35558 0.61293 0.93195 1.00000
  O5 O 0.72609 0.97560 0.13644 1.00000
  O6 O 0.22274 0.87375 0.13739 1.00000
  O7 O 0.26591 0.51366 0.62574 1.00000
  O8 O 0.23384 0.30607 0.17689 1.00000
  O9 O 0.47437 0.30987 0.76323 1.00000
  O10 O 0.52563 0.69013 0.23677 1.00000
  O11 O 0.73409 0.48634 0.37426 1.00000
  O12 O 0.27391 0.02440 0.86356 1.00000
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