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Sr2PrGaO5

Alexandria ALEX

Alex-ID: agm005279196 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Sr2PrGaO5
Alex-ID
agm005279196
Elements
4
Sites
18
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
267.83
ų
Cell a
7.4906
Å
Cell b
7.4767
Å
Cell c
6.8532
Å
α angle
62.85
°
β angle
62.65
°
γ angle
54.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PrGaO5
Sr
4.00 · 22.2%
Pr
2.00 · 11.1%
Ga
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-3.0722
eV/atom
Corrected total energy
-127.2663
eV
Raw total energy
-120.2434
eV

Electronic Structure

Indirect band gap
3.2601
eV
Direct band gap
3.3036
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Sr3Ga4O9 SrO Pr2O3

Computed at

2023-05-07 18:09:06.711069

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: agm005279196).

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 agm005279196
data_agm005279196
_cell_length_a     7.49055
_cell_length_b     7.47670
_cell_length_c     6.85319
_cell_angle_alpha  62.85272
_cell_angle_beta   62.64674
_cell_angle_gamma  54.50054
_cell_volume       267.83490
_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 0.75000 0.75000 0.75000 1.00000
  Sr2 Sr 0.25000 0.25000 0.25000 1.00000
  Sr3 Sr 0.67429 0.32571 0.32571 1.00000
  Sr4 Sr 0.32571 0.67429 0.67429 1.00000
  Pr1 Pr 0.17900 0.82100 0.17900 1.00000
  Pr2 Pr 0.82100 0.17900 0.82100 1.00000
  Ga1 Ga 0.74834 0.74834 0.25166 1.00000
  Ga2 Ga 0.25166 0.25166 0.74834 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  O3 O 0.28253 0.00080 0.71747 1.00000
  O4 O 0.00080 0.28253 0.99920 1.00000
  O5 O 0.79434 0.49657 0.50343 1.00000
  O6 O 0.49657 0.79434 0.20566 1.00000
  O7 O 0.71747 0.99920 0.28253 1.00000
  O8 O 0.99920 0.71747 0.00080 1.00000
  O9 O 0.20566 0.50343 0.49657 1.00000
  O10 O 0.50343 0.20566 0.79434 1.00000
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