Navigation

HEAS Data Platform · Materials Science Database

Ti7(SnS)2

Alexandria ALEX

Alex-ID: agm003317596 · Space group: C2/m (#12)

Basic Information

Formula
Ti7(SnS)2
Alex-ID
agm003317596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.42
ų
Cell a
5.5574
Å
Cell b
6.2793
Å
Cell c
6.2793
Å
α angle
69.87
°
β angle
95.31
°
γ angle
95.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7(SnS)2
Ti
7.00 · 63.6%
Sn
2.00 · 18.2%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3193
eV/atom
Formation energy
-0.5695
eV/atom
Corrected total energy
-77.7897
eV
Raw total energy
-76.4628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
13.2144
Total magnetisation
-0.0060
μB

Additional Information

Prototype ID

A2B2C7_302_spg12

Decomposition

Ti6Sn2S Ti5Sn3S Ti2S

Computed at

2022-01-22 13:39:02.427138

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: agm003317596).

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 agm003317596
data_agm003317596
_cell_length_a     5.55743
_cell_length_b     6.27933
_cell_length_c     6.27933
_cell_angle_alpha  69.86689
_cell_angle_beta   95.31035
_cell_angle_gamma  95.31035
_cell_volume       204.42466
_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 0.74169 0.90797 0.51062 1.00000
  Ti2 Ti 0.25831 0.48938 0.09203 1.00000
  Ti3 Ti 0.25831 0.09203 0.48938 1.00000
  Ti4 Ti 0.74169 0.51062 0.90797 1.00000
  Ti5 Ti 0.50000 0.00000 0.00000 1.00000
  Ti6 Ti 0.28788 0.55103 0.55103 1.00000
  Ti7 Ti 0.71212 0.44897 0.44897 1.00000
  Sn1 Sn 1.00000 0.19164 0.80836 1.00000
  Sn2 Sn 0.00000 0.80836 0.19164 1.00000
  S1 S 0.56975 0.22685 0.22685 1.00000
  S2 S 0.43025 0.77315 0.77315 1.00000
Get direct link