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Sr4PtO5

Alexandria ALEX

Alex-ID: agm003658867 · Space group: I4/m (#87)

Basic Information

Formula
Sr4PtO5
Alex-ID
agm003658867
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
163.16
ų
Cell a
5.1305
Å
Cell b
6.1953
Å
Cell c
6.1953
Å
α angle
80.13
°
β angle
65.54
°
γ angle
65.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4PtO5
Sr
4.00 · 40.0%
Pt
1.00 · 10.0%
O
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2460
eV/atom
Formation energy
-2.4279
eV/atom
Corrected total energy
-61.9159
eV
Raw total energy
-58.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2165
eV
DOS at Fermi level
3.0754
Total magnetisation
1.0070
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Sr4PtO6 Pt SrO

Computed at

2022-04-07 17:20:48.628319

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: agm003658867).

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 agm003658867
data_agm003658867
_cell_length_a     5.13049
_cell_length_b     6.19534
_cell_length_c     6.19534
_cell_angle_alpha  80.12806
_cell_angle_beta   65.53980
_cell_angle_gamma  65.53980
_cell_volume       163.15840
_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 0.39854 0.39644 0.80864 1.00000
  Sr2 Sr 0.79498 0.80864 0.60356 1.00000
  Sr3 Sr 0.20719 0.19136 0.39644 1.00000
  Sr4 Sr 0.60363 0.60356 0.19136 1.00000
  Pt1 Pt 0.00113 0.00000 0.00000 1.00000
  O1 O 0.90615 0.38711 0.80273 1.00000
  O2 O 0.29326 0.80273 0.61289 1.00000
  O3 O 0.70887 0.19727 0.38711 1.00000
  O4 O 0.09599 0.61289 0.19727 1.00000
  O5 O 0.50057 1.00000 1.00000 1.00000
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