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NaNi(PO3)3

Alexandria ALEX

Alex-ID: agm021844593 · Space group: R3 (#146)

Basic Information

Formula
NaNi(PO3)3
Alex-ID
agm021844593
Elements
4
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
200.41
ų
Cell a
6.2571
Å
Cell b
6.2571
Å
Cell c
6.2571
Å
α angle
107.63
°
β angle
107.63
°
γ angle
107.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNi(PO3)3
Na
1.00 · 7.1%
Ni
1.00 · 7.1%
P
3.00 · 21.4%
O
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-2.4355
eV/atom
Corrected total energy
-102.0533
eV
Raw total energy
-93.5687
eV

Electronic Structure

Indirect band gap
4.8878
eV
Direct band gap
4.9089
eV
DOS at Fermi level
0.0000
Total magnetisation
1.8868
μB

Additional Information

Prototype ID

ABC3D9_49_spg155

Decomposition

NaNi(PO3)3

Computed at

2025-03-02 00:13:36

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: agm021844593).

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 agm021844593
data_agm021844593
_cell_length_a     6.25710
_cell_length_b     6.25710
_cell_length_c     6.25710
_cell_angle_alpha  107.62978
_cell_angle_beta   107.62978
_cell_angle_gamma  107.62978
_cell_volume       200.40807
_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 0.47548 0.47548 0.47548 1.00000
  Ni1 Ni 0.00500 0.00500 0.00500 1.00000
  P1 P 0.90034 0.02556 0.48007 1.00000
  P2 P 0.48007 0.90034 0.02556 1.00000
  P3 P 0.02556 0.48007 0.90034 1.00000
  O1 O 0.85308 0.25894 0.62455 1.00000
  O2 O 0.38117 0.08336 0.11564 1.00000
  O3 O 0.88823 0.63572 0.94357 1.00000
  O4 O 0.94357 0.88823 0.63572 1.00000
  O5 O 0.08336 0.11564 0.38117 1.00000
  O6 O 0.62455 0.85308 0.25894 1.00000
  O7 O 0.11564 0.38117 0.08336 1.00000
  O8 O 0.63572 0.94357 0.88823 1.00000
  O9 O 0.25894 0.62455 0.85308 1.00000
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