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K6CdCl8

Alexandria ALEX

Alex-ID: agm005996781 · Space group: R-3 (#148)

Basic Information

Formula
K6CdCl8
Alex-ID
agm005996781
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
459.22
ų
Cell a
8.1660
Å
Cell b
8.1660
Å
Cell c
8.1660
Å
α angle
69.20
°
β angle
69.20
°
γ angle
69.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6CdCl8
K
6.00 · 40.0%
Cd
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-2.0701
eV/atom
Corrected total energy
-48.6188
eV
Raw total energy
-48.6188
eV

Electronic Structure

Indirect band gap
3.9099
eV
Direct band gap
3.9362
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1470
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

K6CdCl8

Computed at

2023-08-31 02:28:29.886071

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: agm005996781).

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 agm005996781
data_agm005996781
_cell_length_a     8.16598
_cell_length_b     8.16598
_cell_length_c     8.16598
_cell_angle_alpha  69.19677
_cell_angle_beta   69.19676
_cell_angle_gamma  69.19677
_cell_volume       459.21519
_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 0.05916 0.48186 0.69869 1.00000
  K2 K 0.30131 0.94084 0.51814 1.00000
  K3 K 0.51814 0.30131 0.94084 1.00000
  K4 K 0.48186 0.69869 0.05916 1.00000
  K5 K 0.69869 0.05916 0.48186 1.00000
  K6 K 0.94084 0.51814 0.30131 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.15948 0.68436 0.90422 1.00000
  Cl2 Cl 0.09578 0.84052 0.31564 1.00000
  Cl3 Cl 0.31564 0.09578 0.84052 1.00000
  Cl4 Cl 0.65841 0.65841 0.65841 1.00000
  Cl5 Cl 0.34159 0.34159 0.34159 1.00000
  Cl6 Cl 0.68436 0.90422 0.15948 1.00000
  Cl7 Cl 0.90422 0.15948 0.68436 1.00000
  Cl8 Cl 0.84052 0.31564 0.09578 1.00000
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