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K8Si6Se

Alexandria ALEX

Alex-ID: agm072778221 · Space group: R-3 (#148)

Basic Information

Formula
K8Si6Se
Alex-ID
agm072778221
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
552.61
ų
Cell a
8.2094
Å
Cell b
8.2094
Å
Cell c
8.2094
Å
α angle
88.38
°
β angle
88.38
°
γ angle
88.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Si6Se
K
8.00 · 53.3%
Si
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.1101
eV/atom
Corrected total energy
-46.4983
eV
Raw total energy
-46.4983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.9664
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

KSi K2Se

Computed at

2024-10-07 07:29:50.991551

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: agm072778221).

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 agm072778221
data_agm072778221
_cell_length_a     8.20938
_cell_length_b     8.20938
_cell_length_c     8.20938
_cell_angle_alpha  88.37582
_cell_angle_beta   88.37582
_cell_angle_gamma  88.37582
_cell_volume       552.60695
_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 0.77833 0.77833 0.77833 1.00000
  K2 K 0.22167 0.22167 0.22167 1.00000
  K3 K 0.26582 0.66300 0.92261 1.00000
  K4 K 0.66300 0.92261 0.26582 1.00000
  K5 K 0.92261 0.26582 0.66300 1.00000
  K6 K 0.73418 0.33700 0.07739 1.00000
  K7 K 0.33700 0.07739 0.73418 1.00000
  K8 K 0.07739 0.73418 0.33700 1.00000
  Si1 Si 0.70891 0.54449 0.42620 1.00000
  Si2 Si 0.54449 0.42620 0.70891 1.00000
  Si3 Si 0.42620 0.70891 0.54449 1.00000
  Si4 Si 0.29109 0.45551 0.57380 1.00000
  Si5 Si 0.45551 0.57380 0.29109 1.00000
  Si6 Si 0.57380 0.29109 0.45551 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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