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K3PrHf2Nb2O12

Alexandria ALEX

Alex-ID: agm010720171 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K3PrHf2Nb2O12
Alex-ID
agm010720171
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
272.89
ų
Cell a
5.7869
Å
Cell b
5.7869
Å
Cell c
8.1491
Å
α angle
89.95
°
β angle
89.95
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PrHf2Nb2O12
K
3.00 · 15.0%
Pr
1.00 · 5.0%
Hf
2.00 · 10.0%
Nb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-3.2690
eV/atom
Corrected total energy
-173.0148
eV
Raw total energy
-164.5873
eV

Electronic Structure

Indirect band gap
2.4372
eV
Direct band gap
2.4839
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

KPrHf2O6 KNbO3

Computed at

2024-04-22 23:18:17.021117

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: agm010720171).

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 agm010720171
data_agm010720171
_cell_length_a     5.78694
_cell_length_b     5.78694
_cell_length_c     8.14908
_cell_angle_alpha  89.95040
_cell_angle_beta   89.95040
_cell_angle_gamma  90.47024
_cell_volume       272.89279
_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 0.99780 0.00220 0.00000 1.00000
  K2 K 0.50586 0.49414 0.00000 1.00000
  K3 K 0.49844 0.50156 0.50000 1.00000
  Pr1 Pr 0.97994 0.02006 0.50000 1.00000
  Hf1 Hf 0.49450 0.00012 0.25135 1.00000
  Hf2 Hf 0.99988 0.50550 0.74865 1.00000
  Nb1 Nb 0.99677 0.50167 0.24692 1.00000
  Nb2 Nb 0.49833 0.00323 0.75308 1.00000
  O1 O 0.24330 0.24842 0.26414 1.00000
  O2 O 0.25267 0.24154 0.73598 1.00000
  O3 O 0.75846 0.74733 0.26402 1.00000
  O4 O 0.75158 0.75670 0.73586 1.00000
  O5 O 0.02673 0.51704 0.00643 1.00000
  O6 O 0.55480 0.02102 0.50121 1.00000
  O7 O 0.97898 0.44520 0.49879 1.00000
  O8 O 0.48296 0.97327 0.99357 1.00000
  O9 O 0.76150 0.24578 0.23754 1.00000
  O10 O 0.22677 0.76371 0.29396 1.00000
  O11 O 0.75422 0.23850 0.76246 1.00000
  O12 O 0.23629 0.77323 0.70604 1.00000
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