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HEAS Data Platform · Materials Science Database

In12Sn3O5

Alexandria ALEX

Alex-ID: agm001817792 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
In12Sn3O5
Alex-ID
agm001817792
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,931.29
ų
Cell a
13.5880
Å
Cell b
13.5880
Å
Cell c
13.5880
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In12Sn3O5
Sn
12.00 · 15.0%
O
20.00 · 25.0%
In
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3236
eV/atom
Formation energy
-0.5096
eV/atom
Corrected total energy
-320.9083
eV
Raw total energy
-306.8625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.7589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

In Sn InO

Computed at

2021-07-24 17:19:48.867080

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: agm001817792).

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 agm001817792
data_agm001817792
_cell_length_a     13.58802
_cell_length_b     13.58802
_cell_length_c     13.58802
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1931.28583
_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
  Sn1 Sn 0.75000 0.37500 0.12500 1.00000
  Sn2 Sn 0.87500 0.75000 0.12500 1.00000
  Sn3 Sn 0.37500 0.75000 0.62500 1.00000
  Sn4 Sn 0.25000 0.12500 0.37500 1.00000
  Sn5 Sn 0.87500 0.12500 0.25000 1.00000
  Sn6 Sn 0.37500 0.62500 0.25000 1.00000
  Sn7 Sn 0.62500 0.37500 0.75000 1.00000
  Sn8 Sn 0.12500 0.87500 0.75000 1.00000
  Sn9 Sn 0.75000 0.87500 0.62500 1.00000
  Sn10 Sn 0.62500 0.25000 0.37500 1.00000
  Sn11 Sn 0.12500 0.25000 0.87500 1.00000
  Sn12 Sn 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  In1 In 0.70083 0.10939 0.01711 1.00000
  In2 In 0.31629 0.51711 0.40772 1.00000
  In3 In 0.98289 0.39061 0.29917 1.00000
  In4 In 0.51711 0.20083 0.10939 1.00000
  In5 In 0.59143 0.70083 0.68371 1.00000
  In6 In 0.98289 0.59228 0.18371 1.00000
  In7 In 0.31629 0.79917 0.40857 1.00000
  In8 In 0.09228 0.90857 0.10939 1.00000
  In9 In 0.59228 0.98289 0.68371 1.00000
  In10 In 0.70083 0.59143 0.18371 1.00000
  In11 In 0.79917 0.48289 0.39061 1.00000
  In12 In 0.81629 0.90772 0.01711 1.00000
  In13 In 0.10939 0.70083 0.51711 1.00000
  In14 In 0.39061 0.40772 0.09143 1.00000
  In15 In 0.09143 0.90772 0.39061 1.00000
  In16 In 0.40857 0.10939 0.59228 1.00000
  In17 In 0.09143 0.18371 0.20083 1.00000
  In18 In 0.48289 0.68371 0.09228 1.00000
  In19 In 0.81629 0.90857 0.29917 1.00000
  In20 In 0.10939 0.40857 0.09228 1.00000
  In21 In 0.39061 0.98289 0.79917 1.00000
  In22 In 0.59228 0.60939 0.40857 1.00000
  In23 In 0.90772 0.81629 0.51711 1.00000
  In24 In 0.79917 0.31629 0.90857 1.00000
  In25 In 0.40772 0.39061 0.59143 1.00000
  In26 In 0.09228 0.18371 0.48289 1.00000
  In27 In 0.20083 0.68371 0.09143 1.00000
  In28 In 0.18371 0.09143 0.70083 1.00000
  In29 In 0.60939 0.01711 0.20083 1.00000
  In30 In 0.89061 0.59143 0.90772 1.00000
  In31 In 0.51711 0.31629 0.90772 1.00000
  In32 In 0.59143 0.89061 0.40772 1.00000
  In33 In 0.90857 0.81629 0.79917 1.00000
  In34 In 0.90857 0.09228 0.60939 1.00000
  In35 In 0.89061 0.29917 0.48289 1.00000
  In36 In 0.18371 0.09228 0.98289 1.00000
  In37 In 0.60939 0.59228 0.90857 1.00000
  In38 In 0.40772 0.01711 0.31629 1.00000
  In39 In 0.29917 0.40857 0.81629 1.00000
  In40 In 0.20083 0.51711 0.60939 1.00000
  In41 In 0.90772 0.09143 0.89061 1.00000
  In42 In 0.68371 0.20083 0.59143 1.00000
  In43 In 0.48289 0.79917 0.89061 1.00000
  In44 In 0.01711 0.40772 0.81629 1.00000
  In45 In 0.40857 0.29917 0.31629 1.00000
  In46 In 0.01711 0.60939 0.70083 1.00000
  In47 In 0.68371 0.48289 0.59228 1.00000
  In48 In 0.29917 0.89061 0.98289 1.00000
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