Navigation

HEAS Data Platform · Materials Science Database

PrYO3

Alexandria ALEX

Alex-ID: agm013364403 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PrYO3
Alex-ID
agm013364403
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
307.81
ų
Cell a
5.8591
Å
Cell b
6.1009
Å
Cell c
8.6110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrYO3
Pr
4.00 · 20.0%
Y
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-3.8101
eV/atom
Corrected total energy
-180.6880
eV
Raw total energy
-172.2606
eV

Electronic Structure

Indirect band gap
4.6117
eV
Direct band gap
4.6117
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4522_spg62

Decomposition

Pr3YO6 Y2O3

Computed at

2024-12-08 22:26:24.915597

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: agm013364403).

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 agm013364403
data_agm013364403
_cell_length_a     5.85908
_cell_length_b     6.10093
_cell_length_c     8.61102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.80813
_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 0.52078 0.44762 0.25000 1.00000
  Pr2 Pr 0.47922 0.55238 0.75000 1.00000
  Pr3 Pr 0.02078 0.05238 0.75000 1.00000
  Pr4 Pr 0.97922 0.94762 0.25000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
  O1 O 0.80651 0.19561 0.07438 1.00000
  O2 O 0.19349 0.80439 0.92562 1.00000
  O3 O 0.30651 0.30439 0.92562 1.00000
  O4 O 0.19349 0.80439 0.57438 1.00000
  O5 O 0.69349 0.69561 0.07438 1.00000
  O6 O 0.80651 0.19561 0.42562 1.00000
  O7 O 0.69349 0.69561 0.42562 1.00000
  O8 O 0.30651 0.30439 0.57438 1.00000
  O9 O 0.13767 0.56578 0.25000 1.00000
  O10 O 0.86233 0.43422 0.75000 1.00000
  O11 O 0.63767 0.93422 0.75000 1.00000
  O12 O 0.36233 0.06578 0.25000 1.00000
Get direct link