Ti5(SnS4)3

Alexandria ALEX

Alex-ID: agm001817707 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Ti5(SnS4)3

Alex-ID

agm001817707

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

1,817.88

Å³

Cell a

13.3167

Cell b

13.3167

Cell c

13.3167

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti5(SnS4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.1524

eV/atom

Formation energy

-1.3170

eV/atom

Corrected total energy

-509.4131

Raw total energy

-477.5670

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

42.7750

Total magnetisation

8.2048

μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ti4SnS8 TiS2 SnS

Computed at

2021-07-25 11:09:33.644366

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: agm001817707).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm001817707
data_agm001817707
_cell_length_a     13.31668
_cell_length_b     13.31668
_cell_length_c     13.31668
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1817.88343
_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
  Ti1 Ti 0.12500 0.37500 0.25000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.37500 0.25000 0.12500 1.00000
  Ti5 Ti 0.50000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  Ti7 Ti 0.12500 0.75000 0.37500 1.00000
  Ti8 Ti 0.75000 0.12500 0.87500 1.00000
  Ti9 Ti 0.75000 0.62500 0.37500 1.00000
  Ti10 Ti 0.37500 0.12500 0.75000 1.00000
  Ti11 Ti 0.62500 0.87500 0.25000 1.00000
  Ti12 Ti 0.50000 0.50000 0.50000 1.00000
  Ti13 Ti 0.50000 0.00000 0.00000 1.00000
  Ti14 Ti 0.00000 0.00000 0.50000 1.00000
  Ti15 Ti 0.25000 0.37500 0.62500 1.00000
  Ti16 Ti 0.25000 0.87500 0.12500 1.00000
  Ti17 Ti 0.00000 0.50000 0.50000 1.00000
  Ti18 Ti 0.87500 0.25000 0.62500 1.00000
  Ti19 Ti 0.62500 0.75000 0.87500 1.00000
  Ti20 Ti 0.87500 0.62500 0.75000 1.00000
  S1 S 0.70250 0.11803 0.02315 1.00000
  S2 S 0.32064 0.52315 0.40511 1.00000
  S3 S 0.97685 0.38197 0.29750 1.00000
  S4 S 0.52315 0.20250 0.11803 1.00000
  S5 S 0.58447 0.70250 0.67936 1.00000
  S6 S 0.97685 0.59489 0.17936 1.00000
  S7 S 0.32064 0.79750 0.41553 1.00000
  S8 S 0.09489 0.91553 0.11803 1.00000
  S9 S 0.59489 0.97685 0.67936 1.00000
  S10 S 0.70250 0.58447 0.17936 1.00000
  S11 S 0.79750 0.47685 0.38197 1.00000
  S12 S 0.82064 0.90511 0.02315 1.00000
  S13 S 0.11803 0.70250 0.52315 1.00000
  S14 S 0.38197 0.40511 0.08447 1.00000
  S15 S 0.08447 0.90511 0.38197 1.00000
  S16 S 0.41553 0.11803 0.59489 1.00000
  S17 S 0.08447 0.17936 0.20250 1.00000
  S18 S 0.47685 0.67936 0.09489 1.00000
  S19 S 0.82064 0.91553 0.29750 1.00000
  S20 S 0.11803 0.41553 0.09489 1.00000
  S21 S 0.38197 0.97685 0.79750 1.00000
  S22 S 0.59489 0.61803 0.41553 1.00000
  S23 S 0.90511 0.82064 0.52315 1.00000
  S24 S 0.79750 0.32064 0.91553 1.00000
  S25 S 0.40511 0.38197 0.58447 1.00000
  S26 S 0.09489 0.17936 0.47685 1.00000
  S27 S 0.20250 0.67936 0.08447 1.00000
  S28 S 0.17936 0.08447 0.70250 1.00000
  S29 S 0.61803 0.02315 0.20250 1.00000
  S30 S 0.88197 0.58447 0.90511 1.00000
  S31 S 0.52315 0.32064 0.90511 1.00000
  S32 S 0.58447 0.88197 0.40511 1.00000
  S33 S 0.91553 0.82064 0.79750 1.00000
  S34 S 0.91553 0.09489 0.61803 1.00000
  S35 S 0.88197 0.29750 0.47685 1.00000
  S36 S 0.17936 0.09489 0.97685 1.00000
  S37 S 0.61803 0.59489 0.91553 1.00000
  S38 S 0.40511 0.02315 0.32064 1.00000
  S39 S 0.29750 0.41553 0.82064 1.00000
  S40 S 0.20250 0.52315 0.61803 1.00000
  S41 S 0.90511 0.08447 0.88197 1.00000
  S42 S 0.67936 0.20250 0.58447 1.00000
  S43 S 0.47685 0.79750 0.88197 1.00000
  S44 S 0.02315 0.40511 0.82064 1.00000
  S45 S 0.41553 0.29750 0.32064 1.00000
  S46 S 0.02315 0.61803 0.70250 1.00000
  S47 S 0.67936 0.47685 0.59489 1.00000
  S48 S 0.29750 0.88197 0.97685 1.00000

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