Navigation

HEAS Data Platform · Materials Science Database

KHfCl6

Alexandria ALEX

Alex-ID: agm003769397 · Space group: C2/m (#12)

Basic Information

Formula
KHfCl6
Alex-ID
agm003769397
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.74
ų
Cell a
6.3532
Å
Cell b
6.3532
Å
Cell c
6.1577
Å
α angle
81.94
°
β angle
81.94
°
γ angle
97.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHfCl6
K
1.00 · 12.5%
Hf
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-2.0048
eV/atom
Corrected total energy
-34.6173
eV
Raw total energy
-34.6173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.4237
Total magnetisation
0.8411
μB

Additional Information

Prototype ID

ABC6_212_spg12

Decomposition

K2HfCl6 KCl7 HfCl4

Computed at

2022-04-19 23:50:22.731824

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: agm003769397).

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 agm003769397
data_agm003769397
_cell_length_a     6.35324
_cell_length_b     6.35324
_cell_length_c     6.15765
_cell_angle_alpha  81.94499
_cell_angle_beta   81.94499
_cell_angle_gamma  97.56763
_cell_volume       240.74442
_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 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.09307 0.73189 0.28403 1.00000
  Cl2 Cl 0.73189 0.09307 0.28403 1.00000
  Cl3 Cl 0.26811 0.90693 0.71597 1.00000
  Cl4 Cl 0.90693 0.26811 0.71597 1.00000
  Cl5 Cl 0.27740 0.27740 0.06827 1.00000
  Cl6 Cl 0.72260 0.72260 0.93173 1.00000
Get direct link