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Na4Ni(PO4)2

Alexandria ALEX

Alex-ID: agm020165265 · Space group: P-1 (#2)

Basic Information

Formula
Na4Ni(PO4)2
Alex-ID
agm020165265
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
182.92
ų
Cell a
4.8825
Å
Cell b
5.5143
Å
Cell c
7.0923
Å
α angle
102.07
°
β angle
91.18
°
γ angle
101.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ni(PO4)2
Na
4.00 · 26.7%
Ni
1.00 · 6.7%
P
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3876
eV/atom
Corrected total energy
-97.3593
eV
Raw total energy
-89.5770
eV

Electronic Structure

Indirect band gap
4.0856
eV
Direct band gap
4.1318
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9651
μB

Additional Information

Prototype ID

AB2C4D8_31_spg2

Decomposition

Na4Ni(PO4)2

Computed at

2025-01-21 16:12:12

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: agm020165265).

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 agm020165265
data_agm020165265
_cell_length_a     4.88251
_cell_length_b     5.51427
_cell_length_c     7.09229
_cell_angle_alpha  102.06733
_cell_angle_beta   91.17556
_cell_angle_gamma  101.01813
_cell_volume       182.92365
_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 0.27703 0.59152 0.17314 1.00000
  Na2 Na 0.72297 0.40848 0.82686 1.00000
  Na3 Na 0.19692 0.27793 0.52825 1.00000
  Na4 Na 0.80308 0.72207 0.47175 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.35726 0.84167 0.74186 1.00000
  P2 P 0.64274 0.15833 0.25814 1.00000
  O1 O 0.71669 0.28456 0.47423 1.00000
  O2 O 0.32597 0.14395 0.21587 1.00000
  O3 O 0.17613 0.68511 0.87374 1.00000
  O4 O 0.67403 0.85605 0.78413 1.00000
  O5 O 0.82387 0.31489 0.12626 1.00000
  O6 O 0.72341 0.89069 0.20741 1.00000
  O7 O 0.27659 0.10931 0.79259 1.00000
  O8 O 0.28331 0.71544 0.52577 1.00000
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