Navigation

HEAS Data Platform · Materials Science Database

KNbSeO6

Alexandria ALEX

Alex-ID: agm005077629 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
KNbSeO6
Alex-ID
agm005077629
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
280.42
ų
Cell a
5.2095
Å
Cell b
5.2095
Å
Cell c
11.9310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNbSeO6
K
2.00 · 11.1%
Nb
2.00 · 11.1%
Se
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-2.0218
eV/atom
Corrected total energy
-125.2155
eV
Raw total energy
-116.7880
eV

Electronic Structure

Indirect band gap
1.4679
eV
Direct band gap
1.5968
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

K7Nb(SeO4)6 Nb2Se2O9 KO12 Nb2O5

Computed at

2022-08-09 12:58:36.233683

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: agm005077629).

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 agm005077629
data_agm005077629
_cell_length_a     5.20955
_cell_length_b     5.20955
_cell_length_c     11.93102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       280.41936
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.66667 0.33333 0.25000 1.00000
  Nb2 Nb 0.33333 0.66667 0.75000 1.00000
  Se1 Se 0.33333 0.66667 0.25000 1.00000
  Se2 Se 0.66667 0.33333 0.75000 1.00000
  O1 O 0.59854 0.62525 0.16098 1.00000
  O2 O 0.02671 0.40146 0.16098 1.00000
  O3 O 0.40146 0.02671 0.66098 1.00000
  O4 O 0.97329 0.59854 0.83902 1.00000
  O5 O 0.37475 0.40146 0.33902 1.00000
  O6 O 0.02671 0.62525 0.33902 1.00000
  O7 O 0.62525 0.02671 0.83902 1.00000
  O8 O 0.59854 0.97329 0.33902 1.00000
  O9 O 0.97329 0.37475 0.66098 1.00000
  O10 O 0.37475 0.97329 0.16098 1.00000
  O11 O 0.62525 0.59854 0.66098 1.00000
  O12 O 0.40146 0.37475 0.83902 1.00000
Get direct link