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KHgF2

Alexandria ALEX

Alex-ID: agm005802741 · Space group: Pm (#6)

Basic Information

Formula
KHgF2
Alex-ID
agm005802741
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
191.98
ų
Cell a
3.8028
Å
Cell b
6.7574
Å
Cell c
7.6438
Å
α angle
77.79
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHgF2
K
2.00 · 25.0%
Hg
2.00 · 25.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-2.1474
eV/atom
Corrected total energy
-25.7873
eV
Raw total energy
-25.7873
eV

Electronic Structure

Indirect band gap
2.4739
eV
Direct band gap
2.9982
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9163_spg6

Decomposition

HgF KF

Computed at

2023-07-14 17:20:37.567918

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: agm005802741).

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 agm005802741
data_agm005802741
_cell_length_a     3.80277
_cell_length_b     6.75739
_cell_length_c     7.64380
_cell_angle_alpha  77.79283
_cell_angle_beta   90.00485
_cell_angle_gamma  90.00603
_cell_volume       191.97995
_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 0.09464 0.31009 0.63456 1.00000
  K2 K 0.59467 0.74900 0.78390 1.00000
  Hg1 Hg 0.09465 0.97994 0.33632 1.00000
  Hg2 Hg 0.09471 0.31891 0.10292 1.00000
  F1 F 0.09468 0.64571 0.01690 1.00000
  F2 F 0.09452 0.70007 0.53321 1.00000
  F3 F 0.59461 0.34138 0.87375 1.00000
  F4 F 0.59458 0.08479 0.54126 1.00000
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