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K3HfZn2O6

Alexandria ALEX

Alex-ID: agm004624924 · Space group: C2/m (#12)

Basic Information

Formula
K3HfZn2O6
Alex-ID
agm004624924
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.24
ų
Cell a
5.6282
Å
Cell b
5.6282
Å
Cell c
6.3871
Å
α angle
97.71
°
β angle
97.71
°
γ angle
121.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3HfZn2O6
K
3.00 · 25.0%
Hf
1.00 · 8.3%
Zn
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-2.1332
eV/atom
Corrected total energy
-71.1646
eV
Raw total energy
-66.9509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.8789
Total magnetisation
1.0864
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

K2O3 K2HfO3 K2Zn3O4 ZnO

Computed at

2022-06-28 11:57:03.280022

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: agm004624924).

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 agm004624924
data_agm004624924
_cell_length_a     5.62819
_cell_length_b     5.62819
_cell_length_c     6.38714
_cell_angle_alpha  97.71325
_cell_angle_beta   97.71325
_cell_angle_gamma  121.31505
_cell_volume       166.23858
_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 0.17432 0.82568 0.50000 1.00000
  K2 K 0.82568 0.17432 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.33475 0.66525 0.00000 1.00000
  Zn2 Zn 0.66525 0.33475 0.00000 1.00000
  O1 O 0.93010 0.61186 0.82239 1.00000
  O2 O 0.74535 0.74535 0.19101 1.00000
  O3 O 0.06990 0.38814 0.17761 1.00000
  O4 O 0.61186 0.93010 0.82239 1.00000
  O5 O 0.25465 0.25465 0.80899 1.00000
  O6 O 0.38814 0.06990 0.17761 1.00000
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