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Sr3Ti2SnO9

Alexandria ALEX

Alex-ID: agm042228705 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr3Ti2SnO9
Alex-ID
agm042228705
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
192.00
ų
Cell a
5.6538
Å
Cell b
5.6538
Å
Cell c
6.9356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ti2SnO9
Sr
3.00 · 20.0%
Ti
2.00 · 13.3%
Sn
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-3.2329
eV/atom
Corrected total energy
-117.9790
eV
Raw total energy
-111.6584
eV

Electronic Structure

Indirect band gap
2.4662
eV
Direct band gap
2.5481
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_87_spg164

Decomposition

SrSnO3 SrTiO3

Computed at

2024-12-09 07:48:44.238160

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: agm042228705).

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 agm042228705
data_agm042228705
_cell_length_a     5.65382
_cell_length_b     5.65382
_cell_length_c     6.93556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.99802
_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 0.33333 0.66667 0.67271 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.66667 0.33333 0.32729 1.00000
  Ti1 Ti 0.33333 0.66667 0.16297 1.00000
  Ti2 Ti 0.66667 0.33333 0.83703 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.82972 0.17028 0.67336 1.00000
  O2 O 0.82972 0.65944 0.67336 1.00000
  O3 O 0.34056 0.17028 0.67336 1.00000
  O4 O 0.65944 0.82972 0.32664 1.00000
  O5 O 0.17028 0.34056 0.32664 1.00000
  O6 O 0.17028 0.82972 0.32664 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
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