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KNbS3

Alexandria ALEX

Alex-ID: agm071012944 · Space group: P4_332 (#212)

Basic Information

Formula
KNbS3
Alex-ID
agm071012944
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,345.57
ų
Cell a
11.0400
Å
Cell b
11.0400
Å
Cell c
11.0400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNbS3
K
4.00 · 20.0%
Nb
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5558
eV/atom
Formation energy
-0.9201
eV/atom
Corrected total energy
-112.6184
eV
Raw total energy
-104.6569
eV

Electronic Structure

Indirect band gap
1.1608
eV
Direct band gap
1.1674
eV
DOS at Fermi level
-0.1137
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

K3Nb2S11 Nb25S48 K3NbS4

Computed at

2024-08-07 07:41:44.363825

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: agm071012944).

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 agm071012944
data_agm071012944
_cell_length_a     11.04001
_cell_length_b     11.04001
_cell_length_c     11.04001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1345.57482
_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 0.12500 0.12500 0.12500 1.00000
  K2 K 0.37500 0.87500 0.62500 1.00000
  K3 K 0.87500 0.62500 0.37500 1.00000
  K4 K 0.62500 0.37500 0.87500 1.00000
  Nb1 Nb 0.62500 0.62500 0.62500 1.00000
  Nb2 Nb 0.87500 0.37500 0.12500 1.00000
  Nb3 Nb 0.37500 0.12500 0.87500 1.00000
  Nb4 Nb 0.12500 0.87500 0.37500 1.00000
  S1 S 0.12500 0.73219 0.51781 1.00000
  S2 S 0.37500 0.26781 0.01781 1.00000
  S3 S 0.87500 0.23219 0.98219 1.00000
  S4 S 0.62500 0.76781 0.48219 1.00000
  S5 S 0.51781 0.12500 0.73219 1.00000
  S6 S 0.01781 0.37500 0.26781 1.00000
  S7 S 0.98219 0.87500 0.23219 1.00000
  S8 S 0.48219 0.62500 0.76781 1.00000
  S9 S 0.73219 0.51781 0.12500 1.00000
  S10 S 0.26781 0.01781 0.37500 1.00000
  S11 S 0.23219 0.98219 0.87500 1.00000
  S12 S 0.76781 0.48219 0.62500 1.00000
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