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KHfHgI6

Alexandria ALEX

Alex-ID: agm005100260 · Space group: C2 (#5)

Basic Information

Formula
KHfHgI6
Alex-ID
agm005100260
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
475.03
ų
Cell a
8.8630
Å
Cell b
8.8766
Å
Cell c
7.7285
Å
α angle
81.49
°
β angle
98.30
°
γ angle
55.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHfHgI6
K
1.00 · 11.1%
Hf
1.00 · 11.1%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.8071
eV/atom
Corrected total energy
-27.9816
eV
Raw total energy
-27.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_524_spg5

Decomposition

K2HfI6 HfI4 HgI

Computed at

2022-12-15 22:40:25.536536

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: agm005100260).

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 agm005100260
data_agm005100260
_cell_length_a     8.86303
_cell_length_b     8.87657
_cell_length_c     7.72845
_cell_angle_alpha  81.49384
_cell_angle_beta   98.30294
_cell_angle_gamma  55.38996
_cell_volume       475.03372
_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 0.68004 0.68088 0.50038 1.00000
  Hf1 Hf 0.32797 0.32796 0.50002 1.00000
  Hg1 Hg 0.92793 0.92802 0.00004 1.00000
  I1 I 0.99875 0.43508 0.25226 1.00000
  I2 I 0.43456 0.99919 0.74838 1.00000
  I3 I 0.66409 0.29097 0.69777 1.00000
  I4 I 0.12484 0.54974 0.72520 1.00000
  I5 I 0.29176 0.66333 0.30118 1.00000
  I6 I 0.54983 0.12487 0.27468 1.00000
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