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KHgF4

Alexandria ALEX

Alex-ID: agm084569770 · Space group: P2_1/c (#14)

Basic Information

Formula
KHgF4
Alex-ID
agm084569770
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
220.51
ų
Cell a
5.9781
Å
Cell b
6.0714
Å
Cell c
6.0794
Å
α angle
90.00
°
β angle
92.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHgF4
K
2.00 · 16.7%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-2.0553
eV/atom
Corrected total energy
-38.9542
eV
Raw total energy
-38.9542
eV

Electronic Structure

Indirect band gap
0.4929
eV
Direct band gap
0.5818
eV
DOS at Fermi level
-0.1575
Total magnetisation
2.0108
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

KHgF4

Computed at

2025-03-01 01:57:52

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: agm084569770).

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 agm084569770
data_agm084569770
_cell_length_a     5.97812
_cell_length_b     6.07142
_cell_length_c     6.07939
_cell_angle_alpha  90.00000
_cell_angle_beta   92.07858
_cell_angle_gamma  90.00000
_cell_volume       220.51030
_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 0.24979 0.70859 0.99988 1.00000
  K2 K 0.75021 0.20859 0.00012 1.00000
  Hg1 Hg 0.25016 0.20833 0.50004 1.00000
  Hg2 Hg 0.74984 0.70833 0.49996 1.00000
  F1 F 0.61782 0.55631 0.21850 1.00000
  F2 F 0.52174 0.51880 0.67982 1.00000
  F3 F 0.38218 0.05631 0.78150 1.00000
  F4 F 0.47826 0.01880 0.32018 1.00000
  F5 F 0.97828 0.89755 0.32016 1.00000
  F6 F 0.02172 0.39755 0.67984 1.00000
  F7 F 0.88161 0.86048 0.78145 1.00000
  F8 F 0.11839 0.36048 0.21855 1.00000
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