Navigation

HEAS Data Platform · Materials Science Database

NaNiPO11

Alexandria ALEX

Alex-ID: agm005240995 · Space group: P4_2/mmc (#131)

Alexandria Database API

Basic Information

Formula
NaNiPO11
Alex-ID
agm005240995
Elements
4
Sites
28
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
399.39
ų
Cell a
6.5127
Å
Cell b
6.5127
Å
Cell c
9.4164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNiPO11
Na
2.00 · 7.1%
Ni
2.00 · 7.1%
P
2.00 · 7.1%
O
22.00 · 78.6%

Energy & Stability

Energy above hull
1.0632
eV/atom
Formation energy
-0.2375
eV/atom
Corrected total energy
-140.7574
eV
Raw total energy
-120.9790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1353
Total magnetisation
24.0088
μB

Additional Information

Prototype ID

ABCD11_4_spg131

Decomposition

Na2O9 Na4Ni5(P3O11)2 NiO8 NaPO4

Computed at

2023-05-11 20:03:50.451393

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: agm005240995).

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 agm005240995
data_agm005240995
_cell_length_a     6.51266
_cell_length_b     6.51266
_cell_length_c     9.41639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.39363
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.75000 1.00000
  P2 P 0.50000 0.50000 0.25000 1.00000
  O1 O 0.50000 0.69770 0.65617 1.00000
  O2 O 0.50000 0.30230 0.65617 1.00000
  O3 O 0.30230 0.50000 0.15617 1.00000
  O4 O 0.69770 0.50000 0.15617 1.00000
  O5 O 0.50000 0.69770 0.34383 1.00000
  O6 O 0.50000 0.30230 0.34383 1.00000
  O7 O 0.69770 0.50000 0.84383 1.00000
  O8 O 0.30230 0.50000 0.84383 1.00000
  O9 O 0.00000 0.50000 0.69542 1.00000
  O10 O 0.50000 0.00000 0.19542 1.00000
  O11 O 0.00000 0.50000 0.30458 1.00000
  O12 O 0.50000 0.00000 0.80458 1.00000
  O13 O 0.19175 0.70370 0.50000 1.00000
  O14 O 0.80825 0.29630 0.50000 1.00000
  O15 O 0.29630 0.19175 0.00000 1.00000
  O16 O 0.70370 0.80825 0.00000 1.00000
  O17 O 0.80825 0.70370 0.50000 1.00000
  O18 O 0.19175 0.29630 0.50000 1.00000
  O19 O 0.70370 0.19175 0.00000 1.00000
  O20 O 0.29630 0.80825 0.00000 1.00000
  O21 O 0.00000 0.00000 0.75000 1.00000
  O22 O 0.00000 0.00000 0.25000 1.00000
Get direct link