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K6CaF8

Alexandria ALEX

Alex-ID: agm005996510 · Space group: R-3 (#148)

Basic Information

Formula
K6CaF8
Alex-ID
agm005996510
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
280.89
ų
Cell a
6.9597
Å
Cell b
6.9597
Å
Cell c
6.9597
Å
α angle
68.45
°
β angle
68.45
°
γ angle
68.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6CaF8
K
6.00 · 40.0%
Ca
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-3.1595
eV/atom
Corrected total energy
-67.3716
eV
Raw total energy
-67.3716
eV

Electronic Structure

Indirect band gap
5.6129
eV
Direct band gap
5.6394
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2719
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

KCaF3 KF

Computed at

2023-08-31 03:32:56.859910

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: agm005996510).

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 agm005996510
data_agm005996510
_cell_length_a     6.95966
_cell_length_b     6.95966
_cell_length_c     6.95966
_cell_angle_alpha  68.44663
_cell_angle_beta   68.44663
_cell_angle_gamma  68.44664
_cell_volume       280.88687
_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 0.06319 0.49677 0.69353 1.00000
  K2 K 0.30647 0.93681 0.50323 1.00000
  K3 K 0.50323 0.30647 0.93681 1.00000
  K4 K 0.49677 0.69353 0.06319 1.00000
  K5 K 0.69353 0.06319 0.49677 1.00000
  K6 K 0.93681 0.50323 0.30647 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  F1 F 0.16168 0.68443 0.90500 1.00000
  F2 F 0.09500 0.83832 0.31557 1.00000
  F3 F 0.31557 0.09500 0.83832 1.00000
  F4 F 0.66146 0.66146 0.66146 1.00000
  F5 F 0.33854 0.33854 0.33854 1.00000
  F6 F 0.68443 0.90500 0.16168 1.00000
  F7 F 0.90500 0.16168 0.68443 1.00000
  F8 F 0.83832 0.31557 0.09500 1.00000
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