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KHfI5

Alexandria ALEX

Alex-ID: agm005755626 · Space group: C2/c (#15)

Basic Information

Formula
KHfI5
Alex-ID
agm005755626
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
736.40
ų
Cell a
9.4086
Å
Cell b
9.4086
Å
Cell c
12.1259
Å
α angle
79.77
°
β angle
118.78
°
γ angle
127.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHfI5
K
2.00 · 14.3%
Hf
2.00 · 14.3%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-1.0194
eV/atom
Corrected total energy
-51.8844
eV
Raw total energy
-51.8844
eV

Electronic Structure

Indirect band gap
1.9551
eV
Direct band gap
1.9922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

K2HfI6 HfI4

Computed at

2023-07-14 08:34:57.706386

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: agm005755626).

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 agm005755626
data_agm005755626
_cell_length_a     9.40863
_cell_length_b     9.40863
_cell_length_c     12.12593
_cell_angle_alpha  79.77247
_cell_angle_beta   118.78310
_cell_angle_gamma  127.46542
_cell_volume       736.39510
_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 0.79567 0.54567 0.25000 1.00000
  K2 K 0.20433 0.45433 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  I1 I 0.76412 0.90246 0.11798 1.00000
  I2 I 0.16203 0.89576 0.51810 1.00000
  I3 I 0.71552 0.35386 0.61798 1.00000
  I4 I 0.36683 0.11683 0.25000 1.00000
  I5 I 0.87766 0.64393 0.98190 1.00000
  I6 I 0.12234 0.35607 0.01810 1.00000
  I7 I 0.63317 0.88317 0.75000 1.00000
  I8 I 0.28448 0.64614 0.38202 1.00000
  I9 I 0.83797 0.10424 0.48190 1.00000
  I10 I 0.23588 0.09754 0.88202 1.00000
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