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K8Se4S

Alexandria ALEX

Alex-ID: agm097382902 · Space group: P1 (#1)

Basic Information

Formula
K8Se4S
Alex-ID
agm097382902
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
460.59
ų
Cell a
5.2867
Å
Cell b
10.1693
Å
Cell c
10.1143
Å
α angle
61.57
°
β angle
81.13
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Se4S
K
8.00 · 61.5%
Se
4.00 · 30.8%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-1.0326
eV/atom
Corrected total energy
-40.3316
eV
Raw total energy
-39.6681
eV

Electronic Structure

Indirect band gap
1.3879
eV
Direct band gap
1.4328
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

KSe K2Se KS

Computed at

2025-06-19 16:20:21

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: agm097382902).

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 agm097382902
data_agm097382902
_cell_length_a     5.28666
_cell_length_b     10.16934
_cell_length_c     10.11434
_cell_angle_alpha  61.56962
_cell_angle_beta   81.12543
_cell_angle_gamma  74.51396
_cell_volume       460.58827
_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 0.39877 0.96253 0.32348 1.00000
  K2 K 0.63533 0.69136 0.06017 1.00000
  K3 K 0.02347 0.60047 0.66264 1.00000
  K4 K 0.65178 0.23041 0.67905 1.00000
  K5 K 0.04635 0.75729 0.24247 1.00000
  K6 K 0.18633 0.33695 0.36314 1.00000
  K7 K 0.79725 0.28428 0.06875 1.00000
  K8 K 0.25143 0.89148 0.73060 1.00000
  Se1 Se 0.24032 0.05617 0.94824 1.00000
  Se2 Se 0.21923 0.53824 0.99657 1.00000
  Se3 Se 0.58214 0.58175 0.44311 1.00000
  Se4 Se 0.80252 0.04583 0.47195 1.00000
  S1 S 0.66507 0.02322 0.00983 1.00000
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