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K6GeCl8

Alexandria ALEX

Alex-ID: agm005995501 · Space group: R-3 (#148)

Basic Information

Formula
K6GeCl8
Alex-ID
agm005995501
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
463.17
ų
Cell a
8.1892
Å
Cell b
8.1892
Å
Cell c
8.1892
Å
α angle
69.20
°
β angle
69.20
°
γ angle
69.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6GeCl8
K
6.00 · 40.0%
Ge
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-2.0119
eV/atom
Corrected total energy
-51.4398
eV
Raw total energy
-51.4398
eV

Electronic Structure

Indirect band gap
4.0261
eV
Direct band gap
4.0906
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

KGeCl3 KCl

Computed at

2023-08-31 02:30:12.215319

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: agm005995501).

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 agm005995501
data_agm005995501
_cell_length_a     8.18920
_cell_length_b     8.18920
_cell_length_c     8.18920
_cell_angle_alpha  69.20001
_cell_angle_beta   69.20002
_cell_angle_gamma  69.20001
_cell_volume       463.16754
_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 0.05931 0.48119 0.69895 1.00000
  K2 K 0.30105 0.94069 0.51881 1.00000
  K3 K 0.51881 0.30105 0.94069 1.00000
  K4 K 0.48119 0.69895 0.05931 1.00000
  K5 K 0.69895 0.05931 0.48119 1.00000
  K6 K 0.94069 0.51881 0.30105 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16143 0.68181 0.90381 1.00000
  Cl2 Cl 0.09619 0.83857 0.31819 1.00000
  Cl3 Cl 0.31819 0.09619 0.83857 1.00000
  Cl4 Cl 0.65918 0.65918 0.65918 1.00000
  Cl5 Cl 0.34082 0.34082 0.34082 1.00000
  Cl6 Cl 0.68181 0.90381 0.16143 1.00000
  Cl7 Cl 0.90381 0.16143 0.68181 1.00000
  Cl8 Cl 0.83857 0.31819 0.09619 1.00000
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