Navigation

HEAS Data Platform · Materials Science Database

Ti8SnTe2

Alexandria ALEX

Alex-ID: agm003534720 · Space group: C2/m (#12)

Basic Information

Formula
Ti8SnTe2
Alex-ID
agm003534720
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.67
ų
Cell a
5.0530
Å
Cell b
7.1739
Å
Cell c
7.1739
Å
α angle
118.78
°
β angle
101.82
°
γ angle
101.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8SnTe2
Ti
8.00 · 72.7%
Sn
1.00 · 9.1%
Te
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2050
eV/atom
Formation energy
-0.1861
eV/atom
Corrected total energy
-75.4928
eV
Raw total energy
-75.4928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
13.1330
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Ti3Sn Ti5Te4 Ti

Computed at

2022-03-18 11:05:00.503671

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: agm003534720).

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 agm003534720
data_agm003534720
_cell_length_a     5.05302
_cell_length_b     7.17385
_cell_length_c     7.17385
_cell_angle_alpha  118.78244
_cell_angle_beta   101.81743
_cell_angle_gamma  101.81743
_cell_volume       208.67310
_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 0.87296 0.90773 0.69420 1.00000
  Ti2 Ti 0.87296 0.69420 0.90773 1.00000
  Ti3 Ti 0.31295 0.58554 0.58554 1.00000
  Ti4 Ti 0.50000 0.77135 0.22865 1.00000
  Ti5 Ti 0.50000 0.22865 0.77135 1.00000
  Ti6 Ti 0.68705 0.41446 0.41446 1.00000
  Ti7 Ti 0.12704 0.30580 0.09227 1.00000
  Ti8 Ti 0.12704 0.09227 0.30580 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.30447 0.69553 1.00000
  Te2 Te 0.00000 0.69553 0.30447 1.00000
Get direct link