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Al(SnO2)2

Alexandria ALEX

Alex-ID: agm005283640 · Space group: R-3m (#166)

Basic Information

Formula
Al(SnO2)2
Alex-ID
agm005283640
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.83
ų
Cell a
6.8577
Å
Cell b
6.8577
Å
Cell c
6.8577
Å
α angle
53.22
°
β angle
53.22
°
γ angle
53.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(SnO2)2
Al
2.00 · 14.3%
Sn
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3781
eV/atom
Formation energy
-2.0018
eV/atom
Corrected total energy
-91.1930
eV
Raw total energy
-85.5746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3107
eV
DOS at Fermi level
1.7224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Sn5O6 Sn3O4 Al2O3

Computed at

2023-05-06 18:18:36.578883

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: agm005283640).

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 agm005283640
data_agm005283640
_cell_length_a     6.85768
_cell_length_b     6.85768
_cell_length_c     6.85768
_cell_angle_alpha  53.21939
_cell_angle_beta   53.21939
_cell_angle_gamma  53.21939
_cell_volume       191.82684
_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
  Al1 Al 0.63735 0.63735 0.63735 1.00000
  Al2 Al 0.36265 0.36265 0.36265 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.27441 0.76320 0.76320 1.00000
  O2 O 0.23680 0.23680 0.72559 1.00000
  O3 O 0.23680 0.72559 0.23680 1.00000
  O4 O 0.26260 0.26260 0.26260 1.00000
  O5 O 0.76320 0.76320 0.27441 1.00000
  O6 O 0.72559 0.23680 0.23680 1.00000
  O7 O 0.76320 0.27441 0.76320 1.00000
  O8 O 0.73740 0.73740 0.73740 1.00000
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