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KNaSbS3

Alexandria ALEX

Alex-ID: agm005026232 · Space group: Cmcm (#63)

Basic Information

Formula
KNaSbS3
Alex-ID
agm005026232
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
366.23
ų
Cell a
4.5619
Å
Cell b
7.4512
Å
Cell c
11.3175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaSbS3
K
2.00 · 16.7%
Na
2.00 · 16.7%
Sb
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-1.0674
eV/atom
Corrected total energy
-50.6602
eV
Raw total energy
-46.6794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
2.5952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

NaS2 K3SbS4 Na3SbS3 NaSbS2

Computed at

2022-07-06 06:23:01.763217

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: agm005026232).

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 agm005026232
data_agm005026232
_cell_length_a     4.56191
_cell_length_b     7.45123
_cell_length_c     11.31748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.82543
_cell_volume       366.23348
_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 0.75541 0.51081 0.75000 1.00000
  K2 K 0.24459 0.48919 0.25000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.47703 0.95405 0.75000 1.00000
  Sb2 Sb 0.52297 0.04595 0.25000 1.00000
  S1 S 0.62494 0.24988 0.41545 1.00000
  S2 S 0.37506 0.75012 0.58455 1.00000
  S3 S 0.37506 0.75012 0.91545 1.00000
  S4 S 0.62494 0.24988 0.08455 1.00000
  S5 S 0.06107 0.12213 0.75000 1.00000
  S6 S 0.93893 0.87787 0.25000 1.00000
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