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Sn2TeSe6

Alexandria ALEX

Alex-ID: agm005756252 · Space group: C2/m (#12)

Basic Information

Formula
Sn2TeSe6
Alex-ID
agm005756252
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.76
ų
Cell a
3.9115
Å
Cell b
8.2459
Å
Cell c
9.0827
Å
α angle
107.13
°
β angle
102.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2TeSe6
Sn
2.00 · 22.2%
Te
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.2323
eV/atom
Corrected total energy
-34.1816
eV
Raw total energy
-34.1816
eV

Electronic Structure

Indirect band gap
0.5531
eV
Direct band gap
1.1230
eV
DOS at Fermi level
-0.0639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

TeSe2 SnSe2

Computed at

2023-07-09 13:09:22.596009

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: agm005756252).

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 agm005756252
data_agm005756252
_cell_length_a     3.91147
_cell_length_b     8.24593
_cell_length_c     9.08265
_cell_angle_alpha  107.12944
_cell_angle_beta   102.43468
_cell_angle_gamma  90.00000
_cell_volume       272.75548
_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 0.83255 0.66514 0.66510 1.00000
  Sn2 Sn 0.16745 0.33486 0.33490 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33277 0.90024 0.66553 1.00000
  Se2 Se 0.00528 0.25070 0.01055 1.00000
  Se3 Se 0.67074 0.57244 0.34148 1.00000
  Se4 Se 0.99472 0.74930 0.98945 1.00000
  Se5 Se 0.66723 0.09976 0.33447 1.00000
  Se6 Se 0.32926 0.42756 0.65852 1.00000
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