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K6AgCl8

Alexandria ALEX

Alex-ID: agm005998091 · Space group: R-3 (#148)

Basic Information

Formula
K6AgCl8
Alex-ID
agm005998091
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
677.30
ų
Cell a
9.0008
Å
Cell b
9.0008
Å
Cell c
9.0008
Å
α angle
101.59
°
β angle
101.59
°
γ angle
101.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6AgCl8
K
6.00 · 40.0%
Ag
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-1.8056
eV/atom
Corrected total energy
-46.5789
eV
Raw total energy
-46.5789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.9715
Total magnetisation
1.4435
μB

Additional Information

Prototype ID

AB6C8_87_spg148

Decomposition

KAgCl3 KCl

Computed at

2023-08-31 02:37:17.078263

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: agm005998091).

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 agm005998091
data_agm005998091
_cell_length_a     9.00078
_cell_length_b     9.00078
_cell_length_c     9.00078
_cell_angle_alpha  101.58760
_cell_angle_beta   101.58760
_cell_angle_gamma  101.58761
_cell_volume       677.30242
_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 0.53740 0.34038 0.14859 1.00000
  K2 K 0.14859 0.53740 0.34038 1.00000
  K3 K 0.34038 0.14859 0.53740 1.00000
  K4 K 0.46260 0.65962 0.85141 1.00000
  K5 K 0.85141 0.46260 0.65962 1.00000
  K6 K 0.65962 0.85141 0.46260 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.19426 0.19426 0.19426 1.00000
  Cl2 Cl 0.80574 0.80574 0.80574 1.00000
  Cl3 Cl 0.17020 0.40297 0.63716 1.00000
  Cl4 Cl 0.63716 0.17020 0.40297 1.00000
  Cl5 Cl 0.40297 0.63716 0.17020 1.00000
  Cl6 Cl 0.82980 0.59703 0.36284 1.00000
  Cl7 Cl 0.36284 0.82980 0.59703 1.00000
  Cl8 Cl 0.59703 0.36284 0.82980 1.00000
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