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SrSnO3

Alexandria ALEX

Alex-ID: agm003129166 · Space group: Cmcm (#63)

Basic Information

Formula
SrSnO3
Alex-ID
agm003129166
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.53
ų
Cell a
5.6918
Å
Cell b
7.7919
Å
Cell c
3.2344
Å
α angle
90.00
°
β angle
73.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSnO3
Sr
2.00 · 20.0%
Sn
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-2.5888
eV/atom
Corrected total energy
-67.0222
eV
Raw total energy
-62.8084
eV

Electronic Structure

Indirect band gap
2.1552
eV
Direct band gap
2.1565
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

SrSnO3

Computed at

2015-10-10 06:23:08

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: agm003129166).

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 agm003129166
data_agm003129166
_cell_length_a     5.69177
_cell_length_b     7.79185
_cell_length_c     3.23443
_cell_angle_alpha  89.99916
_cell_angle_beta   73.49266
_cell_angle_gamma  89.99820
_cell_volume       137.53283
_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 0.44403 0.15224 0.09998 1.00000
  Sr2 Sr 0.47134 0.65224 0.58637 1.00000
  Sn1 Sn 0.95768 0.90221 0.84319 1.00000
  Sn2 Sn 0.95769 0.40221 0.84319 1.00000
  O1 O 0.20919 0.45147 0.21746 1.00000
  O2 O 0.20918 0.85296 0.21746 1.00000
  O3 O 0.70620 0.95149 0.46896 1.00000
  O4 O 0.70621 0.35298 0.46895 1.00000
  O5 O 0.09497 0.15221 0.77454 1.00000
  O6 O 0.82041 0.65222 0.91189 1.00000
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