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K4HfI8

Alexandria ALEX

Alex-ID: agm097301835 · Space group: P1 (#1)

Basic Information

Formula
K4HfI8
Alex-ID
agm097301835
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
652.51
ų
Cell a
7.1117
Å
Cell b
11.4214
Å
Cell c
11.7343
Å
α angle
48.26
°
β angle
92.84
°
γ angle
109.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4HfI8
K
4.00 · 30.8%
Hf
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-1.1957
eV/atom
Corrected total energy
-42.3078
eV
Raw total energy
-42.3078
eV

Electronic Structure

Indirect band gap
2.1488
eV
Direct band gap
2.1608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_677_spg8

Decomposition

K2HfI6 KI

Computed at

2025-06-22 00:18:21

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: agm097301835).

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 agm097301835
data_agm097301835
_cell_length_a     7.11173
_cell_length_b     11.42136
_cell_length_c     11.73431
_cell_angle_alpha  48.25994
_cell_angle_beta   92.84463
_cell_angle_gamma  109.11886
_cell_volume       652.51181
_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 0.21545 0.37187 0.70898 1.00000
  K2 K 0.83408 0.63871 0.84314 1.00000
  K3 K 0.21066 0.36620 0.23162 1.00000
  K4 K 0.56753 0.05130 0.64679 1.00000
  Hf1 Hf 0.42357 0.91782 0.14756 1.00000
  I1 I 0.20114 0.09010 0.12423 1.00000
  I2 I 0.07132 0.62065 0.32842 1.00000
  I3 I 0.31959 0.62443 0.81052 1.00000
  I4 I 0.08726 0.07983 0.65082 1.00000
  I5 I 0.62270 0.87291 0.36444 1.00000
  I6 I 0.69514 0.33280 0.24270 1.00000
  I7 I 0.66236 0.24797 0.83518 1.00000
  I8 I 0.58920 0.78541 0.06560 1.00000
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