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Sr3PrInO6

Alexandria ALEX

Alex-ID: agm010909692 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Sr3PrInO6
Alex-ID
agm010909692
Elements
4
Sites
11
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
197.00
ų
Cell a
11.3876
Å
Cell b
11.3876
Å
Cell c
11.3876
Å
α angle
158.57
°
β angle
158.57
°
γ angle
30.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3PrInO6
Sr
3.00 · 27.3%
Pr
1.00 · 9.1%
In
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
-2.8250
eV/atom
Corrected total energy
-73.4464
eV
Raw total energy
-69.2326
eV

Electronic Structure

Indirect band gap
1.2150
eV
Direct band gap
1.5119
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_153_spg107

Decomposition

SrIn2O4 SrO Pr2O3

Computed at

2024-07-12 19:26:15.542968

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: agm010909692).

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 agm010909692
data_agm010909692
_cell_length_a     11.38757
_cell_length_b     11.38757
_cell_length_c     11.38757
_cell_angle_alpha  158.56981
_cell_angle_beta   158.56981
_cell_angle_gamma  30.48897
_cell_volume       197.00349
_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 0.49903 0.49903 0.00000 1.00000
  Sr2 Sr 0.32856 0.32856 0.00000 1.00000
  Sr3 Sr 0.70605 0.70605 0.00000 1.00000
  Pr1 Pr 0.10060 0.10060 0.00000 1.00000
  In1 In 0.90198 0.90198 0.00000 1.00000
  O1 O 0.06249 0.56249 0.50000 1.00000
  O2 O 0.56249 0.06249 0.50000 1.00000
  O3 O 0.91175 0.41175 0.50000 1.00000
  O4 O 0.41175 0.91175 0.50000 1.00000
  O5 O 0.20933 0.20933 0.00000 1.00000
  O6 O 0.80598 0.80598 0.00000 1.00000
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