K2Nb3O9

Alexandria ALEX

Alex-ID: agm005607196 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

K2Nb3O9

Alex-ID

agm005607196

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

576.66

Å³

Cell a

9.0305

Cell b

9.0101

Cell c

9.0101

α angle

116.76

β angle

104.36

γ angle

104.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Nb3O9

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.1358

eV/atom

Formation energy

-2.7165

eV/atom

Corrected total energy

-230.1378

Raw total energy

-217.4966

Electronic Structure

Indirect band gap

0.3660

Direct band gap

0.3678

DOS at Fermi level

1.4434

Total magnetisation

2.0153

μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

K4Nb6O17 KNb3O8 KO12

Computed at

2023-06-14 13:12:19.601317

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: agm005607196).

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 agm005607196
data_agm005607196
_cell_length_a     9.03045
_cell_length_b     9.01007
_cell_length_c     9.01007
_cell_angle_alpha  116.76013
_cell_angle_beta   104.36483
_cell_angle_gamma  104.36482
_cell_volume       576.65959
_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 0.19094 0.56351 0.25228 1.00000
  K2 K 0.80906 0.74772 0.43649 1.00000
  K3 K 0.80906 0.43649 0.74772 1.00000
  K4 K 0.19094 0.25228 0.56351 1.00000
  Nb1 Nb 0.38598 0.20263 0.20263 1.00000
  Nb2 Nb 0.61402 0.79737 0.79737 1.00000
  Nb3 Nb 0.69857 0.04756 0.28589 1.00000
  Nb4 Nb 0.30143 0.71411 0.95244 1.00000
  Nb5 Nb 0.30143 0.95244 0.71411 1.00000
  Nb6 Nb 0.69857 0.28589 0.04756 1.00000
  O1 O 0.50000 0.18240 0.81760 1.00000
  O2 O 0.14517 0.51443 0.90967 1.00000
  O3 O 0.14517 0.90967 0.51443 1.00000
  O4 O 0.85483 0.48557 0.09033 1.00000
  O5 O 0.71521 0.67377 0.67377 1.00000
  O6 O 0.28479 0.32623 0.32623 1.00000
  O7 O 0.56757 0.37058 0.18989 1.00000
  O8 O 0.43243 0.81011 0.62942 1.00000
  O9 O 0.43243 0.62942 0.81011 1.00000
  O10 O 0.56757 0.18989 0.37058 1.00000
  O11 O 0.20157 0.75758 0.75758 1.00000
  O12 O 0.73218 0.89324 0.06326 1.00000
  O13 O 0.73218 0.06326 0.89324 1.00000
  O14 O 0.26782 0.10676 0.93674 1.00000
  O15 O 0.26782 0.93674 0.10676 1.00000
  O16 O 0.50000 0.81760 0.18240 1.00000
  O17 O 0.79843 0.24242 0.24242 1.00000
  O18 O 0.85483 0.09033 0.48557 1.00000

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