Navigation

HEAS Data Platform · Materials Science Database

PrZrO14

Alexandria ALEX

Alex-ID: agm005266129 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
PrZrO14
Alex-ID
agm005266129
Elements
3
Sites
32
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
330.42
ų
Cell a
7.7600
Å
Cell b
7.7600
Å
Cell c
7.7600
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZrO14
Pr
2.00 · 6.3%
Zr
2.00 · 6.3%
O
28.00 · 87.5%

Energy & Stability

Energy above hull
0.7919
eV/atom
Formation energy
-0.6609
eV/atom
Corrected total energy
-186.6431
eV
Raw total energy
-166.9789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
15.0670
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC14_8_spg227

Decomposition

PrO9 ZrO2 O2

Computed at

2024-10-06 23:16:47

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: agm005266129).

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 agm005266129
data_agm005266129
_cell_length_a     7.75996
_cell_length_b     7.75996
_cell_length_c     7.75996
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       330.41818
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.25000 0.25000 0.25000 1.00000
  O1 O 0.87500 0.87500 0.87500 1.00000
  O2 O 0.37500 0.87500 0.87500 1.00000
  O3 O 0.87500 0.37500 0.87500 1.00000
  O4 O 0.87500 0.87500 0.37500 1.00000
  O5 O 0.50310 0.50310 0.18270 1.00000
  O6 O 0.81109 0.18270 0.50310 1.00000
  O7 O 0.18270 0.81109 0.50310 1.00000
  O8 O 0.50310 0.18270 0.50310 1.00000
  O9 O 0.93891 0.24690 0.56730 1.00000
  O10 O 0.24690 0.24690 0.56730 1.00000
  O11 O 0.50310 0.50310 0.81109 1.00000
  O12 O 0.18270 0.50310 0.81109 1.00000
  O13 O 0.24690 0.56730 0.24690 1.00000
  O14 O 0.93891 0.56730 0.24690 1.00000
  O15 O 0.81109 0.50310 0.18270 1.00000
  O16 O 0.24690 0.93891 0.24690 1.00000
  O17 O 0.56730 0.93891 0.24690 1.00000
  O18 O 0.50310 0.81109 0.50310 1.00000
  O19 O 0.56730 0.24690 0.93891 1.00000
  O20 O 0.24690 0.24690 0.93891 1.00000
  O21 O 0.18270 0.50310 0.50310 1.00000
  O22 O 0.50310 0.18270 0.81109 1.00000
  O23 O 0.81109 0.50310 0.50310 1.00000
  O24 O 0.50310 0.81109 0.18270 1.00000
  O25 O 0.24690 0.56730 0.93891 1.00000
  O26 O 0.56730 0.24690 0.24690 1.00000
  O27 O 0.24690 0.93891 0.56730 1.00000
  O28 O 0.93891 0.24690 0.24690 1.00000
Get direct link