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K5Hf2O6

Alexandria ALEX

Alex-ID: agm005672959 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K5Hf2O6
Alex-ID
agm005672959
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
618.48
ų
Cell a
6.7243
Å
Cell b
6.7243
Å
Cell c
14.6504
Å
α angle
86.50
°
β angle
86.50
°
γ angle
69.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Hf2O6
K
10.00 · 38.5%
Hf
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-2.4987
eV/atom
Corrected total energy
-175.2996
eV
Raw total energy
-166.8722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0588
eV
DOS at Fermi level
3.5812
Total magnetisation
0.6198
μB

Additional Information

Prototype ID

A2B5C6_127_spg15

Decomposition

K2HfO3 K

Computed at

2023-06-20 10:04:31.520256

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: agm005672959).

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 agm005672959
data_agm005672959
_cell_length_a     6.72430
_cell_length_b     6.72429
_cell_length_c     14.65041
_cell_angle_alpha  86.49619
_cell_angle_beta   86.49619
_cell_angle_gamma  69.42840
_cell_volume       618.47771
_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 0.65530 0.23984 0.94402 1.00000
  K2 K 0.76016 0.34470 0.55598 1.00000
  K3 K 0.34470 0.76016 0.05598 1.00000
  K4 K 0.23984 0.65530 0.44402 1.00000
  K5 K 0.82170 0.87751 0.69828 1.00000
  K6 K 0.12249 0.17830 0.80172 1.00000
  K7 K 0.17830 0.12249 0.30172 1.00000
  K8 K 0.87751 0.82170 0.19828 1.00000
  K9 K 0.40272 0.59728 0.75000 1.00000
  K10 K 0.59728 0.40272 0.25000 1.00000
  Hf1 Hf 0.34850 0.10488 0.58005 1.00000
  Hf2 Hf 0.89512 0.65150 0.91995 1.00000
  Hf3 Hf 0.65150 0.89512 0.41995 1.00000
  Hf4 Hf 0.10488 0.34850 0.08005 1.00000
  O1 O 0.09860 0.05091 0.62786 1.00000
  O2 O 0.94909 0.90140 0.87214 1.00000
  O3 O 0.90140 0.94909 0.37214 1.00000
  O4 O 0.05091 0.09860 0.12786 1.00000
  O5 O 0.45498 0.23888 0.66829 1.00000
  O6 O 0.76112 0.54502 0.83171 1.00000
  O7 O 0.54502 0.76112 0.33171 1.00000
  O8 O 0.23888 0.45498 0.16829 1.00000
  O9 O 0.58255 0.81925 0.55546 1.00000
  O10 O 0.18075 0.41745 0.94454 1.00000
  O11 O 0.41745 0.18075 0.44454 1.00000
  O12 O 0.81925 0.58255 0.05546 1.00000
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