Navigation

HEAS Data Platform · Materials Science Database

KPrHf4O12

Alexandria ALEX

Alex-ID: agm005279671 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KPrHf4O12
Alex-ID
agm005279671
Elements
4
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
276.57
ų
Cell a
5.7958
Å
Cell b
5.7958
Å
Cell c
8.2336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPrHf4O12
K
1.00 · 5.6%
Pr
1.00 · 5.6%
Hf
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2650
eV/atom
Formation energy
-3.2071
eV/atom
Corrected total energy
-162.9256
eV
Raw total energy
-154.4982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
6.9567
Total magnetisation
4.0381
μB

Additional Information

Prototype ID

ABC4D12_90_spg38

Decomposition

KPrHf2O6 KO4 Pr2Hf2O7 HfO2

Computed at

2023-05-07 16:28:27.947151

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: agm005279671).

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 agm005279671
data_agm005279671
_cell_length_a     5.79575
_cell_length_b     5.79575
_cell_length_c     8.23360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.85319
_cell_volume       276.57164
_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 0.99025 0.99025 0.50000 1.00000
  Pr1 Pr 0.50868 0.50868 0.00000 1.00000
  Hf1 Hf 0.00384 0.49536 0.74526 1.00000
  Hf2 Hf 0.00384 0.49536 0.25474 1.00000
  Hf3 Hf 0.49536 0.00384 0.25474 1.00000
  Hf4 Hf 0.49536 0.00384 0.74526 1.00000
  O1 O 0.73702 0.26252 0.77935 1.00000
  O2 O 0.26252 0.73702 0.77935 1.00000
  O3 O 0.26252 0.73702 0.22065 1.00000
  O4 O 0.73702 0.26252 0.22065 1.00000
  O5 O 0.26598 0.26598 0.80150 1.00000
  O6 O 0.75137 0.75137 0.74234 1.00000
  O7 O 0.75137 0.75137 0.25766 1.00000
  O8 O 0.26598 0.26598 0.19850 1.00000
  O9 O 0.93740 0.52802 0.00000 1.00000
  O10 O 0.01336 0.47792 0.50000 1.00000
  O11 O 0.52802 0.93740 0.00000 1.00000
  O12 O 0.47792 0.01336 0.50000 1.00000
Get direct link