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K8SeS4

Alexandria ALEX

Alex-ID: agm097348176 · Space group: P1 (#1)

Basic Information

Formula
K8SeS4
Alex-ID
agm097348176
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
462.33
ų
Cell a
5.4467
Å
Cell b
9.7491
Å
Cell c
9.4315
Å
α angle
67.65
°
β angle
86.91
°
γ angle
87.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8SeS4
K
8.00 · 61.5%
Se
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-1.1669
eV/atom
Corrected total energy
-43.9875
eV
Raw total energy
-41.3337
eV

Electronic Structure

Indirect band gap
1.4406
eV
Direct band gap
1.7155
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_161_spg1

Decomposition

K2S K2Se KS

Computed at

2025-06-19 09:10:59

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: agm097348176).

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 agm097348176
data_agm097348176
_cell_length_a     5.44668
_cell_length_b     9.74914
_cell_length_c     9.43155
_cell_angle_alpha  67.64950
_cell_angle_beta   86.91192
_cell_angle_gamma  87.28425
_cell_volume       462.32642
_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 0.26501 0.16314 0.15503 1.00000
  K2 K 0.70665 0.60197 0.13361 1.00000
  K3 K 0.24303 0.62789 0.61122 1.00000
  K4 K 0.71323 0.12019 0.63654 1.00000
  K5 K 0.75767 0.87924 0.35793 1.00000
  K6 K 0.22136 0.37331 0.39553 1.00000
  K7 K 0.74903 0.38580 0.86668 1.00000
  K8 K 0.17392 0.83998 0.84905 1.00000
  Se1 Se 0.54921 0.95949 0.00672 1.00000
  S1 S 0.93274 0.04964 0.98646 1.00000
  S2 S 0.22777 0.50060 0.00026 1.00000
  S3 S 0.72994 0.49954 0.49998 1.00000
  S4 S 0.23043 0.99920 0.50099 1.00000
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