Navigation

HEAS Data Platform · Materials Science Database

KNaNiO3

Alexandria ALEX

Alex-ID: agm002228656 · Space group: C2/c (#15)

Basic Information

Formula
KNaNiO3
Alex-ID
agm002228656
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
164.70
ų
Cell a
5.3152
Å
Cell b
5.6459
Å
Cell c
6.2459
Å
α angle
63.09
°
β angle
85.59
°
γ angle
80.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaNiO3
Ni
2.00 · 16.7%
K
2.00 · 16.7%
O
6.00 · 50.0%
Na
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-1.1726
eV/atom
Corrected total energy
-60.2305
eV
Raw total energy
-51.6888
eV

Electronic Structure

Indirect band gap
0.3649
eV
Direct band gap
0.6366
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3_54_spg15

Decomposition

K3NiO3 K5O6 NaNiO2 KNa4NiO4

Computed at

2018-07-20 21:49:10

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: agm002228656).

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 agm002228656
data_agm002228656
_cell_length_a     5.31518
_cell_length_b     5.64590
_cell_length_c     6.24593
_cell_angle_alpha  63.09496
_cell_angle_beta   85.58514
_cell_angle_gamma  80.18497
_cell_volume       164.69936
_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 0.25001 0.04947 0.90078 1.00000
  Ni2 Ni 0.74990 0.95061 0.09922 1.00000
  K1 K 0.75015 0.25508 0.49022 1.00000
  K2 K 0.25000 0.74478 0.50978 1.00000
  O1 O 0.49793 0.24580 0.92164 1.00000
  O2 O 0.99800 0.16777 0.07778 1.00000
  O3 O 0.00190 0.83236 0.92215 1.00000
  O4 O 0.50198 0.75425 0.07843 1.00000
  O5 O 0.74998 0.79068 0.41921 1.00000
  O6 O 0.25026 0.20909 0.58079 1.00000
  Na1 Na 0.74973 0.58250 0.83579 1.00000
  Na2 Na 0.25015 0.41763 0.16420 1.00000
Get direct link