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K6HgF8

Alexandria ALEX

Alex-ID: agm005996515 · Space group: R-3 (#148)

Basic Information

Formula
K6HgF8
Alex-ID
agm005996515
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
285.86
ų
Cell a
7.0111
Å
Cell b
7.0111
Å
Cell c
7.0111
Å
α angle
68.17
°
β angle
68.17
°
γ angle
68.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6HgF8
K
6.00 · 40.0%
Hg
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-2.6832
eV/atom
Corrected total energy
-58.5867
eV
Raw total energy
-58.5867
eV

Electronic Structure

Indirect band gap
3.2699
eV
Direct band gap
3.2857
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3212
μB

Additional Information

Prototype ID

AB6C8_227_spg148

Decomposition

K6HgF8

Computed at

2023-08-31 03:42:39.506932

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: agm005996515).

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 agm005996515
data_agm005996515
_cell_length_a     7.01111
_cell_length_b     7.01111
_cell_length_c     7.01111
_cell_angle_alpha  68.16852
_cell_angle_beta   68.16852
_cell_angle_gamma  68.16852
_cell_volume       285.85636
_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 0.06215 0.49032 0.69615 1.00000
  K2 K 0.30385 0.93785 0.50968 1.00000
  K3 K 0.50968 0.30385 0.93785 1.00000
  K4 K 0.49032 0.69615 0.06215 1.00000
  K5 K 0.69615 0.06215 0.49032 1.00000
  K6 K 0.93785 0.50968 0.30385 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.16696 0.67540 0.90210 1.00000
  F2 F 0.09790 0.83304 0.32460 1.00000
  F3 F 0.32460 0.09790 0.83304 1.00000
  F4 F 0.66249 0.66249 0.66249 1.00000
  F5 F 0.33751 0.33751 0.33751 1.00000
  F6 F 0.67540 0.90210 0.16696 1.00000
  F7 F 0.90210 0.16696 0.67540 1.00000
  F8 F 0.83304 0.32460 0.09790 1.00000
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