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SrPrO3

Alexandria ALEX

Alex-ID: agm005222764 · Space group: Pnma (#62)

Basic Information

Formula
SrPrO3
Alex-ID
agm005222764
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
351.22
ų
Cell a
6.1820
Å
Cell b
6.3955
Å
Cell c
8.8834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrO3
Sr
4.00 · 20.0%
Pr
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
-3.0008
eV/atom
Corrected total energy
-145.4080
eV
Raw total energy
-136.9805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
13.4759
Total magnetisation
4.0358
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

PrO2 SrO

Computed at

2023-05-08 09:05:04.595105

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: agm005222764).

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 agm005222764
data_agm005222764
_cell_length_a     6.18205
_cell_length_b     6.39546
_cell_length_c     8.88337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.22197
_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
  Sr1 Sr 0.97763 0.05314 0.25000 1.00000
  Sr2 Sr 0.47763 0.44686 0.75000 1.00000
  Sr3 Sr 0.52237 0.55314 0.25000 1.00000
  Sr4 Sr 0.02237 0.94686 0.75000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.50000 1.00000
  O1 O 0.70306 0.29575 0.42751 1.00000
  O2 O 0.20306 0.20425 0.57249 1.00000
  O3 O 0.79694 0.79575 0.07249 1.00000
  O4 O 0.29694 0.70425 0.92751 1.00000
  O5 O 0.29694 0.70425 0.57249 1.00000
  O6 O 0.79694 0.79575 0.42751 1.00000
  O7 O 0.20306 0.20425 0.92751 1.00000
  O8 O 0.70306 0.29575 0.07249 1.00000
  O9 O 0.13155 0.43501 0.25000 1.00000
  O10 O 0.63155 0.06499 0.75000 1.00000
  O11 O 0.36845 0.93501 0.25000 1.00000
  O12 O 0.86845 0.56499 0.75000 1.00000
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