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K2Hf(IO3)6

Alexandria ALEX

Alex-ID: agm020350549 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
K2Hf(IO3)6
Alex-ID
agm020350549
Elements
4
Sites
27
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.18
ų
Cell a
7.7925
Å
Cell b
7.7925
Å
Cell c
7.7925
Å
α angle
97.13
°
β angle
97.13
°
γ angle
97.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf(IO3)6
K
2.00 · 7.4%
Hf
1.00 · 3.7%
I
6.00 · 22.2%
O
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3864
eV/atom
Corrected total energy
-148.1401
eV
Raw total energy
-135.4989
eV

Electronic Structure

Indirect band gap
3.4754
eV
Direct band gap
3.5755
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D18_3_spg148

Decomposition

K2Hf(IO3)6

Computed at

2024-12-11 08:44:02

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: agm020350549).

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 agm020350549
data_agm020350549
_cell_length_a     7.79246
_cell_length_b     7.79246
_cell_length_c     7.79246
_cell_angle_alpha  97.13044
_cell_angle_beta   97.13044
_cell_angle_gamma  97.13044
_cell_volume       461.18362
_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 0.82563 0.82563 0.82563 1.00000
  K2 K 0.17437 0.17437 0.17437 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  I1 I 0.87888 0.29308 0.66959 1.00000
  I2 I 0.33041 0.12112 0.70692 1.00000
  I3 I 0.66959 0.87888 0.29308 1.00000
  I4 I 0.29308 0.66959 0.87888 1.00000
  I5 I 0.12112 0.70692 0.33041 1.00000
  I6 I 0.70692 0.33041 0.12112 1.00000
  O1 O 0.38622 0.28116 0.90478 1.00000
  O2 O 0.90478 0.38622 0.28116 1.00000
  O3 O 0.71884 0.09522 0.61378 1.00000
  O4 O 0.69099 0.09287 0.08028 1.00000
  O5 O 0.33491 0.28768 0.55036 1.00000
  O6 O 0.08028 0.69099 0.09287 1.00000
  O7 O 0.28116 0.90478 0.38622 1.00000
  O8 O 0.91972 0.30901 0.90713 1.00000
  O9 O 0.66509 0.71232 0.44964 1.00000
  O10 O 0.55036 0.33491 0.28768 1.00000
  O11 O 0.61378 0.71884 0.09522 1.00000
  O12 O 0.44964 0.66509 0.71232 1.00000
  O13 O 0.09522 0.61378 0.71884 1.00000
  O14 O 0.09287 0.08028 0.69099 1.00000
  O15 O 0.90713 0.91972 0.30901 1.00000
  O16 O 0.28768 0.55036 0.33491 1.00000
  O17 O 0.30901 0.90713 0.91972 1.00000
  O18 O 0.71232 0.44964 0.66509 1.00000
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