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KNb2O6

Alexandria ALEX

Alex-ID: agm097996437 · Space group: Pmm2 (#25)

Basic Information

Formula
KNb2O6
Alex-ID
agm097996437
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
147.23
ų
Cell a
3.9751
Å
Cell b
3.8955
Å
Cell c
9.5079
Å
α angle
89.82
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNb2O6
K
1.00 · 11.1%
Nb
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-2.7011
eV/atom
Corrected total energy
-75.3010
eV
Raw total energy
-71.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
4.4378
Total magnetisation
0.9536
μB

Additional Information

Prototype ID

AB2C6_2153_spg2

Decomposition

K4Nb6O17 KNb3O8 KO12

Computed at

2025-04-07 04:22:04

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: agm097996437).

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 agm097996437
data_agm097996437
_cell_length_a     3.97514
_cell_length_b     3.89548
_cell_length_c     9.50788
_cell_angle_alpha  89.81626
_cell_angle_beta   90.00931
_cell_angle_gamma  89.99857
_cell_volume       147.22947
_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 0.61126 0.28314 0.28850 1.00000
  Nb1 Nb 0.11115 0.27590 0.90333 1.00000
  Nb2 Nb 0.11100 0.77854 0.58965 1.00000
  O1 O 0.61116 0.27542 0.88476 1.00000
  O2 O 0.61101 0.77758 0.60490 1.00000
  O3 O 0.11131 0.27520 0.09279 1.00000
  O4 O 0.11120 0.77617 0.84382 1.00000
  O5 O 0.11093 0.78024 0.39819 1.00000
  O6 O 0.11097 0.27780 0.64407 1.00000
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