Navigation

HEAS Data Platform · Materials Science Database

KNbO3

Alexandria ALEX

Alex-ID: agm003128366 · Space group: R-3 (#148)

Basic Information

Formula
KNbO3
Alex-ID
agm003128366
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
159.26
ų
Cell a
6.7846
Å
Cell b
6.7846
Å
Cell c
6.7846
Å
α angle
48.24
°
β angle
48.24
°
γ angle
48.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNbO3
Nb
2.00 · 20.0%
K
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-2.8649
eV/atom
Corrected total energy
-80.7422
eV
Raw total energy
-76.5285
eV

Electronic Structure

Indirect band gap
3.8108
eV
Direct band gap
3.8666
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

KNbO3

Computed at

2015-10-05 08:15:17

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: agm003128366).

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 agm003128366
data_agm003128366
_cell_length_a     6.78458
_cell_length_b     6.78458
_cell_length_c     6.78458
_cell_angle_alpha  48.23598
_cell_angle_beta   48.23598
_cell_angle_gamma  48.23598
_cell_volume       159.26026
_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
  Nb1 Nb 0.34634 0.34634 0.34634 1.00000
  Nb2 Nb 0.65366 0.65366 0.65366 1.00000
  K1 K 0.13757 0.13757 0.13757 1.00000
  K2 K 0.86243 0.86243 0.86243 1.00000
  O1 O 0.49466 0.05861 0.64405 1.00000
  O2 O 0.05861 0.64405 0.49466 1.00000
  O3 O 0.35595 0.50534 0.94139 1.00000
  O4 O 0.94139 0.35595 0.50534 1.00000
  O5 O 0.50534 0.94139 0.35595 1.00000
  O6 O 0.64405 0.49466 0.05861 1.00000
Get direct link