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K3HgF6

Alexandria ALEX

Alex-ID: agm003568635 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K3HgF6
Alex-ID
agm003568635
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
386.54
ų
Cell a
6.3756
Å
Cell b
6.6875
Å
Cell c
9.0666
Å
α angle
90.00
°
β angle
89.17
°
γ angle
90.00
°

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
0.0016
eV/atom
Formation energy
-2.4296
eV/atom
Corrected total energy
-72.9729
eV
Raw total energy
-72.9729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
12.3850
Total magnetisation
2.0526
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

K3HgF6

Computed at

2022-03-29 04:52:19.943867

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: agm003568635).

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 agm003568635
data_agm003568635
_cell_length_a     6.37564
_cell_length_b     6.68754
_cell_length_c     9.06665
_cell_angle_alpha  90.00000
_cell_angle_beta   89.16518
_cell_angle_gamma  90.00000
_cell_volume       386.53677
_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 0.51971 0.94271 0.75626 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.48029 0.05729 0.24374 1.00000
  K4 K 0.01971 0.55729 0.25626 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.98029 0.44271 0.74374 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.72015 0.18001 0.95020 1.00000
  F2 F 0.67787 0.22722 0.57749 1.00000
  F3 F 0.62103 0.43649 0.27384 1.00000
  F4 F 0.37897 0.56351 0.72616 1.00000
  F5 F 0.32213 0.77278 0.42251 1.00000
  F6 F 0.27985 0.81999 0.04980 1.00000
  F7 F 0.22015 0.31999 0.45020 1.00000
  F8 F 0.17787 0.27278 0.07749 1.00000
  F9 F 0.12103 0.06351 0.77384 1.00000
  F10 F 0.87897 0.93649 0.22616 1.00000
  F11 F 0.82213 0.72722 0.92251 1.00000
  F12 F 0.77985 0.68001 0.54980 1.00000
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