Ti3(SnO5)2

Alexandria ALEX

Alex-ID: agm003239236 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula

Ti3(SnO5)2

Alex-ID

agm003239236

Elements

Sites

Space group

Cmm2 (#35)

Crystal system

orthorhombic

Volume

344.29

Å³

Cell a

4.7225

Cell b

4.7225

Cell c

15.4376

α angle

90.00

β angle

90.00

γ angle

90.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti3(SnO5)2

6.00 · 20.0%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0493

eV/atom

Formation energy

-2.8972

eV/atom

Corrected total energy

-249.4614

Raw total energy

-235.4156

Electronic Structure

Indirect band gap

1.6245

Direct band gap

1.6245

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C10_18_spg35

Decomposition

TiO2 SnO2

Computed at

2021-12-15 06:13:50.252364

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: agm003239236).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239236
data_agm003239236
_cell_length_a     4.72249
_cell_length_b     4.72249
_cell_length_c     15.43758
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.05412
_cell_volume       344.28711
_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
  Ti1 Ti 0.00000 0.00000 0.80940 1.00000
  Ti2 Ti 0.00000 0.00000 0.00073 1.00000
  Ti3 Ti 0.00000 0.00000 0.39952 1.00000
  Ti4 Ti 0.00000 0.00000 0.20022 1.00000
  Ti5 Ti 0.50000 0.50000 0.49688 1.00000
  Ti6 Ti 0.50000 0.50000 0.89951 1.00000
  Sn1 Sn 0.00000 0.00000 0.59917 1.00000
  Sn2 Sn 0.50000 0.50000 0.30041 1.00000
  Sn3 Sn 0.50000 0.50000 0.70267 1.00000
  Sn4 Sn 0.50000 0.50000 0.09689 1.00000
  O1 O 0.80106 0.19894 0.49297 1.00000
  O2 O 0.80667 0.19333 0.90146 1.00000
  O3 O 0.80934 0.19066 0.70630 1.00000
  O4 O 0.81336 0.18664 0.29848 1.00000
  O5 O 0.81349 0.18651 0.09845 1.00000
  O6 O 0.29978 0.29978 0.99438 1.00000
  O7 O 0.30141 0.30141 0.80812 1.00000
  O8 O 0.29657 0.29657 0.19869 1.00000
  O9 O 0.30970 0.30970 0.59516 1.00000
  O10 O 0.30008 0.30008 0.40329 1.00000
  O11 O 0.70022 0.70022 0.99438 1.00000
  O12 O 0.69859 0.69859 0.80812 1.00000
  O13 O 0.69030 0.69030 0.59516 1.00000
  O14 O 0.69992 0.69992 0.40329 1.00000
  O15 O 0.70343 0.70343 0.19869 1.00000
  O16 O 0.19333 0.80667 0.90146 1.00000
  O17 O 0.19894 0.80106 0.49297 1.00000
  O18 O 0.19066 0.80934 0.70630 1.00000
  O19 O 0.18664 0.81336 0.29848 1.00000
  O20 O 0.18651 0.81349 0.09845 1.00000

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