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K2NbCl5O

Alexandria ALEX

Alex-ID: agm005167642 · Space group: I4mm (#107)

Basic Information

Formula
K2NbCl5O
Alex-ID
agm005167642
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
250.96
ų
Cell a
7.1308
Å
Cell b
7.1308
Å
Cell c
7.1308
Å
α angle
87.69
°
β angle
121.34
°
γ angle
121.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NbCl5O
K
2.00 · 22.2%
Nb
1.00 · 11.1%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-2.1709
eV/atom
Corrected total energy
-43.0395
eV
Raw total energy
-42.3372
eV

Electronic Structure

Indirect band gap
1.8873
eV
Direct band gap
1.9015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

KNbCl4O KCl

Computed at

2023-01-17 17:26:25.670326

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: agm005167642).

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 agm005167642
data_agm005167642
_cell_length_a     7.13079
_cell_length_b     7.13079
_cell_length_c     7.13079
_cell_angle_alpha  87.68673
_cell_angle_beta   121.34443
_cell_angle_gamma  121.34443
_cell_volume       250.95554
_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 0.50000 0.24333 0.74333 1.00000
  K2 K 0.50000 0.74333 0.24333 1.00000
  Nb1 Nb 1.00000 0.97636 0.97636 1.00000
  Cl1 Cl 0.49010 0.24451 0.24451 1.00000
  Cl2 Cl 0.50990 0.75441 0.75441 1.00000
  Cl3 Cl 0.00000 0.75441 0.24452 1.00000
  Cl4 Cl 0.00000 0.24452 0.75441 1.00000
  Cl5 Cl 1.00000 0.23412 0.23412 1.00000
  O1 O 0.00000 0.80506 0.80506 1.00000
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