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K2(HfI3)3

Alexandria ALEX

Alex-ID: agm005608561 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2(HfI3)3
Alex-ID
agm005608561
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,155.39
ų
Cell a
11.2229
Å
Cell b
11.3352
Å
Cell c
11.3352
Å
α angle
118.47
°
β angle
102.15
°
γ angle
102.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(HfI3)3
K
4.00 · 14.3%
Hf
6.00 · 21.4%
I
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.9352
eV/atom
Corrected total energy
-118.2183
eV
Raw total energy
-118.2183
eV

Electronic Structure

Indirect band gap
0.0435
eV
Direct band gap
0.1093
eV
DOS at Fermi level
7.1307
Total magnetisation
4.0261
μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

K2HfI6 HfI3 Hf

Computed at

2023-06-14 05:36:23.063161

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: agm005608561).

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 agm005608561
data_agm005608561
_cell_length_a     11.22288
_cell_length_b     11.33521
_cell_length_c     11.33521
_cell_angle_alpha  118.47135
_cell_angle_beta   102.14595
_cell_angle_gamma  102.14595
_cell_volume       1155.38911
_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 0.16167 0.55328 0.22630 1.00000
  K2 K 0.83833 0.77370 0.44672 1.00000
  K3 K 0.83833 0.44672 0.77370 1.00000
  K4 K 0.16167 0.22630 0.55328 1.00000
  Hf1 Hf 0.36970 0.13331 0.13331 1.00000
  Hf2 Hf 0.63030 0.86669 0.86669 1.00000
  Hf3 Hf 0.63272 0.04231 0.21074 1.00000
  Hf4 Hf 0.36728 0.78926 0.95769 1.00000
  Hf5 Hf 0.36728 0.95769 0.78926 1.00000
  Hf6 Hf 0.63272 0.21074 0.04231 1.00000
  I1 I 0.50000 0.20745 0.79255 1.00000
  I2 I 0.17735 0.49713 0.89498 1.00000
  I3 I 0.17735 0.89498 0.49713 1.00000
  I4 I 0.82265 0.50287 0.10502 1.00000
  I5 I 0.78771 0.70829 0.70829 1.00000
  I6 I 0.21229 0.29171 0.29171 1.00000
  I7 I 0.51882 0.41341 0.20422 1.00000
  I8 I 0.48118 0.79578 0.58659 1.00000
  I9 I 0.48118 0.58659 0.79578 1.00000
  I10 I 0.51882 0.20422 0.41341 1.00000
  I11 I 0.17148 0.68480 0.68480 1.00000
  I12 I 0.81397 0.90628 0.11245 1.00000
  I13 I 0.81397 0.11245 0.90628 1.00000
  I14 I 0.18603 0.09372 0.88755 1.00000
  I15 I 0.18603 0.88755 0.09372 1.00000
  I16 I 0.50000 0.79255 0.20745 1.00000
  I17 I 0.82852 0.31520 0.31520 1.00000
  I18 I 0.82265 0.10502 0.50287 1.00000
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