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KPrHf2O6

Alexandria ALEX

Alex-ID: agm011482283 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
KPrHf2O6
Alex-ID
agm011482283
Elements
4
Sites
20
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
276.36
ų
Cell a
5.7989
Å
Cell b
5.7989
Å
Cell c
8.2188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPrHf2O6
K
2.00 · 10.0%
Pr
2.00 · 10.0%
Hf
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6927
eV/atom
Corrected total energy
-184.9393
eV
Raw total energy
-176.5118
eV

Electronic Structure

Indirect band gap
4.0068
eV
Direct band gap
4.0184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_2129_spg26

Decomposition

KPrHf2O6

Computed at

2025-01-15 20:14:34

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: agm011482283).

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 agm011482283
data_agm011482283
_cell_length_a     5.79887
_cell_length_b     5.79887
_cell_length_c     8.21876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.55198
_cell_volume       276.35861
_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 0.74278 0.25722 0.50000 1.00000
  K2 K 0.25722 0.74278 0.50000 1.00000
  Pr1 Pr 0.73634 0.26366 0.00000 1.00000
  Pr2 Pr 0.26366 0.73634 0.00000 1.00000
  Hf1 Hf 0.75076 0.75076 0.74754 1.00000
  Hf2 Hf 0.24924 0.24924 0.25246 1.00000
  Hf3 Hf 0.75076 0.75076 0.25246 1.00000
  Hf4 Hf 0.24924 0.24924 0.74754 1.00000
  O1 O 0.50000 0.00000 0.78794 1.00000
  O2 O 0.00000 0.50000 0.78794 1.00000
  O3 O 0.50000 0.00000 0.21206 1.00000
  O4 O 0.00000 0.50000 0.21206 1.00000
  O5 O 0.78258 0.78258 0.50000 1.00000
  O6 O 0.21742 0.21742 0.50000 1.00000
  O7 O 0.00000 0.00000 0.81778 1.00000
  O8 O 0.00000 0.00000 0.18222 1.00000
  O9 O 0.68535 0.68535 0.00000 1.00000
  O10 O 0.31465 0.31465 0.00000 1.00000
  O11 O 0.50000 0.50000 0.72751 1.00000
  O12 O 0.50000 0.50000 0.27249 1.00000
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