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TaSnS2

Alexandria ALEX

Alex-ID: agm005803416 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TaSnS2
Alex-ID
agm005803416
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.45
ų
Cell a
9.1049
Å
Cell b
9.1049
Å
Cell c
5.7544
Å
α angle
85.29
°
β angle
85.29
°
γ angle
21.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSnS2
Ta
2.00 · 25.0%
Sn
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-1.0707
eV/atom
Corrected total energy
-56.7860
eV
Raw total energy
-54.1321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
4.1911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1139_spg15

Decomposition

Ta3SnS6 Sn

Computed at

2023-07-15 12:53:56.052948

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: agm005803416).

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 agm005803416
data_agm005803416
_cell_length_a     9.10486
_cell_length_b     9.10486
_cell_length_c     5.75437
_cell_angle_alpha  85.29246
_cell_angle_beta   85.29246
_cell_angle_gamma  21.27091
_cell_volume       172.45110
_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
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.71198 0.28802 0.75000 1.00000
  Sn2 Sn 0.28802 0.71198 0.25000 1.00000
  S1 S 0.08900 0.58739 0.31226 1.00000
  S2 S 0.41261 0.91100 0.18774 1.00000
  S3 S 0.91100 0.41261 0.68774 1.00000
  S4 S 0.58739 0.08900 0.81226 1.00000
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