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PrZrO4

Alexandria ALEX

Alex-ID: agm002298352 · Space group: C2/m (#12)

Basic Information

Formula
PrZrO4
Alex-ID
agm002298352
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.44
ų
Cell a
3.8367
Å
Cell b
3.9667
Å
Cell c
6.6504
Å
α angle
72.65
°
β angle
69.90
°
γ angle
58.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZrO4
Pr
1.00 · 16.7%
O
4.00 · 66.7%
Zr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-3.3982
eV/atom
Corrected total energy
-53.5541
eV
Raw total energy
-50.7449
eV

Electronic Structure

Indirect band gap
0.1166
eV
Direct band gap
0.1166
eV
DOS at Fermi level
0.0008
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

ZrO2 PrO2

Computed at

2018-09-12 21:19:49

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: agm002298352).

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 agm002298352
data_agm002298352
_cell_length_a     3.83674
_cell_length_b     3.96671
_cell_length_c     6.65038
_cell_angle_alpha  72.64960
_cell_angle_beta   69.90291
_cell_angle_gamma  58.87043
_cell_volume       80.44324
_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 0.50002 0.50000 0.49999 1.00000
  O1 O 0.66516 0.62740 0.08006 1.00000
  O2 O 0.33490 0.37256 0.91996 1.00000
  O3 O 0.10336 0.11824 0.66025 1.00000
  O4 O 0.89667 0.88175 0.33975 1.00000
  Zr1 Zr 0.99988 0.00006 0.99999 1.00000
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