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K6CdF8

Alexandria ALEX

Alex-ID: agm005996191 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K6CdF8
Alex-ID
agm005996191
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
280.91
ų
Cell a
6.9549
Å
Cell b
6.9549
Å
Cell c
6.9549
Å
α angle
68.58
°
β angle
68.58
°
γ angle
68.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6CdF8
K
6.00 · 40.0%
Cd
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-2.8350
eV/atom
Corrected total energy
-61.4262
eV
Raw total energy
-61.4262
eV

Electronic Structure

Indirect band gap
4.6348
eV
Direct band gap
4.6404
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2816
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

K6CdF8

Computed at

2023-08-31 03:36:46.205519

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: agm005996191).

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 agm005996191
data_agm005996191
_cell_length_a     6.95490
_cell_length_b     6.95490
_cell_length_c     6.95490
_cell_angle_alpha  68.57740
_cell_angle_beta   68.57741
_cell_angle_gamma  68.57740
_cell_volume       280.90794
_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 0.06230 0.49168 0.69681 1.00000
  K2 K 0.30319 0.93770 0.50832 1.00000
  K3 K 0.50832 0.30319 0.93770 1.00000
  K4 K 0.49168 0.69681 0.06230 1.00000
  K5 K 0.69681 0.06230 0.49168 1.00000
  K6 K 0.93770 0.50832 0.30319 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.16213 0.68370 0.90510 1.00000
  F2 F 0.09490 0.83787 0.31630 1.00000
  F3 F 0.31630 0.09490 0.83787 1.00000
  F4 F 0.66118 0.66118 0.66118 1.00000
  F5 F 0.33882 0.33882 0.33882 1.00000
  F6 F 0.68370 0.90510 0.16213 1.00000
  F7 F 0.90510 0.16213 0.68370 1.00000
  F8 F 0.83787 0.31630 0.09490 1.00000
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