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K8Ge6Se

Alexandria ALEX

Alex-ID: agm072980940 · Space group: R-3 (#148)

Basic Information

Formula
K8Ge6Se
Alex-ID
agm072980940
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
574.94
ų
Cell a
8.3196
Å
Cell b
8.3196
Å
Cell c
8.3196
Å
α angle
88.14
°
β angle
88.14
°
γ angle
88.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Ge6Se
K
8.00 · 53.3%
Ge
6.00 · 40.0%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
-0.2404
eV/atom
Corrected total energy
-43.6190
eV
Raw total energy
-43.6190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

KGe K2Se

Computed at

2024-10-06 14:49:30.424378

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: agm072980940).

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 agm072980940
data_agm072980940
_cell_length_a     8.31955
_cell_length_b     8.31955
_cell_length_c     8.31955
_cell_angle_alpha  88.13763
_cell_angle_beta   88.13763
_cell_angle_gamma  88.13763
_cell_volume       574.94416
_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 0.77810 0.77810 0.77810 1.00000
  K2 K 0.22190 0.22190 0.22190 1.00000
  K3 K 0.26132 0.66872 0.92251 1.00000
  K4 K 0.66872 0.92251 0.26132 1.00000
  K5 K 0.92251 0.26132 0.66872 1.00000
  K6 K 0.73868 0.33128 0.07749 1.00000
  K7 K 0.33128 0.07749 0.73868 1.00000
  K8 K 0.07749 0.73868 0.33128 1.00000
  Ge1 Ge 0.72350 0.54245 0.41837 1.00000
  Ge2 Ge 0.54245 0.41837 0.72350 1.00000
  Ge3 Ge 0.41837 0.72350 0.54245 1.00000
  Ge4 Ge 0.27650 0.45755 0.58163 1.00000
  Ge5 Ge 0.45755 0.58163 0.27650 1.00000
  Ge6 Ge 0.58163 0.27650 0.45755 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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