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Sr2TiPtO6

Alexandria ALEX

Alex-ID: agm016492971 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2TiPtO6
Alex-ID
agm016492971
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
249.82
ų
Cell a
5.6309
Å
Cell b
5.5964
Å
Cell c
9.7269
Å
α angle
90.00
°
β angle
125.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TiPtO6
Sr
4.00 · 20.0%
Ti
2.00 · 10.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.7284
eV/atom
Corrected total energy
-148.7910
eV
Raw total energy
-140.3635
eV

Electronic Structure

Indirect band gap
0.9787
eV
Direct band gap
0.9795
eV
DOS at Fermi level
-0.0797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_71_spg2

Decomposition

Sr4TiPtO8 Sr2Pt3O8 SrTiO3

Computed at

2025-01-15 20:38:34

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: agm016492971).

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 agm016492971
data_agm016492971
_cell_length_a     5.63087
_cell_length_b     5.59638
_cell_length_c     9.72687
_cell_angle_alpha  90.00000
_cell_angle_beta   125.40979
_cell_angle_gamma  90.00000
_cell_volume       249.82093
_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 0.75315 0.98265 0.75035 1.00000
  Sr2 Sr 0.75315 0.51735 0.25035 1.00000
  Sr3 Sr 0.24685 0.01735 0.24965 1.00000
  Sr4 Sr 0.24685 0.48265 0.74965 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  O1 O 0.25006 0.73001 0.97240 1.00000
  O2 O 0.25006 0.76999 0.47240 1.00000
  O3 O 0.74994 0.26999 0.02760 1.00000
  O4 O 0.74994 0.23001 0.52760 1.00000
  O5 O 0.79619 0.72266 0.52691 1.00000
  O6 O 0.79619 0.77734 0.02691 1.00000
  O7 O 0.20381 0.27734 0.47309 1.00000
  O8 O 0.20381 0.22266 0.97309 1.00000
  O9 O 0.69368 0.50420 0.74585 1.00000
  O10 O 0.69368 0.99580 0.24585 1.00000
  O11 O 0.30632 0.49580 0.25415 1.00000
  O12 O 0.30632 0.00420 0.75415 1.00000
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