Navigation

HEAS Data Platform · Materials Science Database

K2SbAsS4

Alexandria ALEX

Alex-ID: agm027908922 · Space group: P1 (#1)

Basic Information

Formula
K2SbAsS4
Alex-ID
agm027908922
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
243.96
ų
Cell a
6.4575
Å
Cell b
6.4895
Å
Cell c
6.8064
Å
α angle
110.06
°
β angle
109.94
°
γ angle
95.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SbAsS4
K
2.00 · 25.0%
Sb
1.00 · 12.5%
As
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.0287
eV/atom
Corrected total energy
-35.7157
eV
Raw total energy
-33.0619
eV

Electronic Structure

Indirect band gap
1.7601
eV
Direct band gap
1.8853
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_40_spg121

Decomposition

KSbS2 KAsS2

Computed at

2024-09-25 05:07:38.819374

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: agm027908922).

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 agm027908922
data_agm027908922
_cell_length_a     6.45752
_cell_length_b     6.48953
_cell_length_c     6.80636
_cell_angle_alpha  110.05509
_cell_angle_beta   109.93925
_cell_angle_gamma  95.89443
_cell_volume       243.95686
_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 0.27231 0.72851 0.49951 1.00000
  K2 K 0.97580 0.01572 0.00079 1.00000
  Sb1 Sb 0.71243 0.30002 0.50076 1.00000
  As1 As 0.54923 0.44011 0.98966 1.00000
  S1 S 0.89561 0.49714 0.97352 1.00000
  S2 S 0.49418 0.10554 0.02602 1.00000
  S3 S 0.75160 0.66056 0.46316 1.00000
  S4 S 0.34884 0.25240 0.54657 1.00000
Get direct link