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Sr2Pr2PtO6

Alexandria ALEX

Alex-ID: agm005508454 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Sr2Pr2PtO6
Alex-ID
agm005508454
Elements
4
Sites
11
Space group
R-3 (#148)
Crystal system
trigonal
Volume
188.42
ų
Cell a
6.9227
Å
Cell b
6.9227
Å
Cell c
6.9227
Å
α angle
51.64
°
β angle
51.64
°
γ angle
51.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr2PtO6
Sr
2.00 · 18.2%
Pr
2.00 · 18.2%
Pt
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2802
eV/atom
Formation energy
-2.7289
eV/atom
Corrected total energy
-78.8021
eV
Raw total energy
-74.5884
eV

Electronic Structure

Indirect band gap
0.8589
eV
Direct band gap
0.8811
eV
DOS at Fermi level
-0.1702
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_146_spg148

Decomposition

Sr4PtO6 Pr2O3 Pt

Computed at

2023-03-15 10:32:24.010577

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: agm005508454).

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 agm005508454
data_agm005508454
_cell_length_a     6.92274
_cell_length_b     6.92274
_cell_length_c     6.92274
_cell_angle_alpha  51.63677
_cell_angle_beta   51.63677
_cell_angle_gamma  51.63676
_cell_volume       188.42076
_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 0.16445 0.16445 0.16445 1.00000
  Sr2 Sr 0.83555 0.83555 0.83555 1.00000
  Pr1 Pr 0.64186 0.64186 0.64186 1.00000
  Pr2 Pr 0.35814 0.35814 0.35814 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76367 0.42147 0.03439 1.00000
  O2 O 0.42147 0.03439 0.76367 1.00000
  O3 O 0.03439 0.76367 0.42147 1.00000
  O4 O 0.23633 0.57853 0.96561 1.00000
  O5 O 0.57853 0.96561 0.23633 1.00000
  O6 O 0.96561 0.23633 0.57853 1.00000
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