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Sr2AlSnO6

Alexandria ALEX

Alex-ID: agm004934412 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2AlSnO6
Alex-ID
agm004934412
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
265.62
ų
Cell a
5.6739
Å
Cell b
5.6739
Å
Cell c
10.0747
Å
α angle
73.64
°
β angle
73.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlSnO6
Sr
4.00 · 20.0%
Al
2.00 · 10.0%
Sn
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
-2.7252
eV/atom
Corrected total energy
-136.2567
eV
Raw total energy
-127.8292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1011
Total magnetisation
1.4767
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

SrSnO3 SrO3 Sr3Al4O9

Computed at

2022-07-29 06:38:11.068627

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: agm004934412).

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 agm004934412
data_agm004934412
_cell_length_a     5.67386
_cell_length_b     5.67386
_cell_length_c     10.07472
_cell_angle_alpha  73.64495
_cell_angle_beta   73.64495
_cell_angle_gamma  60.00000
_cell_volume       265.61763
_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 0.86431 0.86431 0.40706 1.00000
  Sr2 Sr 0.13569 0.13569 0.59294 1.00000
  Sr3 Sr 0.71959 0.71959 0.84124 1.00000
  Sr4 Sr 0.28041 0.28041 0.15876 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.59228 0.59228 0.22315 1.00000
  Sn2 Sn 0.40772 0.40772 0.77685 1.00000
  O1 O 0.85360 0.38473 0.37693 1.00000
  O2 O 0.38473 0.85360 0.37693 1.00000
  O3 O 0.38473 0.38473 0.37693 1.00000
  O4 O 0.14639 0.61527 0.62307 1.00000
  O5 O 0.61527 0.14639 0.62307 1.00000
  O6 O 0.61527 0.61527 0.62307 1.00000
  O7 O 0.72554 0.19529 0.88388 1.00000
  O8 O 0.19529 0.72554 0.88388 1.00000
  O9 O 0.19529 0.19529 0.88388 1.00000
  O10 O 0.27446 0.80471 0.11612 1.00000
  O11 O 0.80471 0.27446 0.11612 1.00000
  O12 O 0.80471 0.80471 0.11612 1.00000
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