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K3HgF6

Alexandria ALEX

Alex-ID: agm057906282 · Space group: R-3 (#148)

Basic Information

Formula
K3HgF6
Alex-ID
agm057906282
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
420.53
ų
Cell a
7.4958
Å
Cell b
7.4958
Å
Cell c
7.4958
Å
α angle
91.80
°
β angle
91.80
°
γ angle
91.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HgF6
K
6.00 · 30.0%
Hg
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4311
eV/atom
Corrected total energy
-73.0043
eV
Raw total energy
-73.0043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
12.7964
Total magnetisation
2.0495
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

K3HgF6

Computed at

2025-01-09 12:36:35

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: agm057906282).

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 agm057906282
data_agm057906282
_cell_length_a     7.49582
_cell_length_b     7.49582
_cell_length_c     7.49582
_cell_angle_alpha  91.80280
_cell_angle_beta   91.80280
_cell_angle_gamma  91.80280
_cell_volume       420.53182
_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 0.93504 0.43807 0.74688 1.00000
  K2 K 0.74688 0.93504 0.43807 1.00000
  K3 K 0.56193 0.25312 0.06496 1.00000
  K4 K 0.43807 0.74688 0.93504 1.00000
  K5 K 0.25312 0.06496 0.56193 1.00000
  K6 K 0.06496 0.56193 0.25312 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  F1 F 0.93036 0.28192 0.06641 1.00000
  F2 F 0.93359 0.06964 0.71808 1.00000
  F3 F 0.78474 0.58041 0.45652 1.00000
  F4 F 0.71808 0.93359 0.06964 1.00000
  F5 F 0.58041 0.45652 0.78474 1.00000
  F6 F 0.54348 0.21526 0.41959 1.00000
  F7 F 0.45652 0.78474 0.58041 1.00000
  F8 F 0.41959 0.54348 0.21526 1.00000
  F9 F 0.28192 0.06641 0.93036 1.00000
  F10 F 0.21526 0.41959 0.54348 1.00000
  F11 F 0.06641 0.93036 0.28192 1.00000
  F12 F 0.06964 0.71808 0.93359 1.00000
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