KNb6O16

Alexandria ALEX

Alex-ID: agm008291518 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KNb6O16

Alex-ID

agm008291518

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

319.15

Å³

Cell a

4.0275

Cell b

9.2177

Cell c

9.2225

α angle

111.22

β angle

89.98

γ angle

90.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNb6O16

1.00 · 4.3%

6.00 · 26.1%

16.00 · 69.6%

Energy & Stability

Energy above hull

0.0449

eV/atom

Formation energy

-2.9240

eV/atom

Corrected total energy

-208.1036

Raw total energy

-196.8670

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0193

DOS at Fermi level

10.3567

Total magnetisation

0.3256

μB

Additional Information

Prototype ID

AB6C16_4_spg38

Decomposition

KNb13O33 KNb3O8 KO12

Computed at

2025-01-21 10:00:35

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: agm008291518).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008291518
data_agm008291518
_cell_length_a     4.02754
_cell_length_b     9.21767
_cell_length_c     9.22248
_cell_angle_alpha  111.22249
_cell_angle_beta   89.97724
_cell_angle_gamma  90.39331
_cell_volume       319.15240
_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 0.48916 0.39928 0.59937 1.00000
  Nb1 Nb 0.05086 0.99651 0.00459 1.00000
  Nb2 Nb 0.94229 0.20845 0.79109 1.00000
  Nb3 Nb 0.95864 0.38010 0.25321 1.00000
  Nb4 Nb 0.04215 0.74684 0.61911 1.00000
  Nb5 Nb 0.05879 0.62881 0.00249 1.00000
  Nb6 Nb 0.94387 0.99771 0.37031 1.00000
  O1 O 0.50224 0.99655 0.00512 1.00000
  O2 O 0.48689 0.21318 0.78680 1.00000
  O3 O 0.49899 0.37169 0.26993 1.00000
  O4 O 0.50372 0.73091 0.62828 1.00000
  O5 O 0.51526 0.63419 0.99875 1.00000
  O6 O 0.48825 0.99981 0.36528 1.00000
  O7 O 0.99972 0.22863 0.01602 1.00000
  O8 O 0.00372 0.98450 0.77186 1.00000
  O9 O 0.99986 0.43434 0.82892 1.00000
  O10 O 0.99574 0.17111 0.56545 1.00000
  O11 O 0.01281 0.75379 0.84732 1.00000
  O12 O 0.00102 0.15279 0.24679 1.00000
  O13 O 0.00243 0.53823 0.16263 1.00000
  O14 O 0.00057 0.83766 0.46183 1.00000
  O15 O 0.00348 0.85879 0.14065 1.00000
  O16 O 0.99953 0.52414 0.47619 1.00000

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