Navigation

HEAS Data Platform · Materials Science Database

Te2Se3S

Alexandria ALEX

Alex-ID: agm005691908 · Space group: C2/m (#12)

Basic Information

Formula
Te2Se3S
Alex-ID
agm005691908
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.20
ų
Cell a
3.9433
Å
Cell b
9.1631
Å
Cell c
10.5917
Å
α angle
88.18
°
β angle
79.27
°
γ angle
77.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Se3S
Te
4.00 · 33.3%
Se
6.00 · 50.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.0935
eV/atom
Corrected total energy
-42.8873
eV
Raw total energy
-41.5604
eV

Electronic Structure

Indirect band gap
0.4169
eV
Direct band gap
0.7910
eV
DOS at Fermi level
0.0964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

TeSe TeSe2 SeS7

Computed at

2023-08-25 05:21:07.103061

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: agm005691908).

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 agm005691908
data_agm005691908
_cell_length_a     3.94334
_cell_length_b     9.16312
_cell_length_c     10.59168
_cell_angle_alpha  88.17952
_cell_angle_beta   79.27272
_cell_angle_gamma  77.57376
_cell_volume       367.20178
_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
  Te1 Te 0.87840 0.36517 0.87804 1.00000
  Te2 Te 0.12160 0.63483 0.12196 1.00000
  Te3 Te 0.62416 0.12338 0.62831 1.00000
  Te4 Te 0.37584 0.87662 0.37169 1.00000
  Se1 Se 0.06106 0.06025 0.81763 1.00000
  Se2 Se 0.93894 0.93975 0.18237 1.00000
  Se3 Se 0.69149 0.68310 0.93391 1.00000
  Se4 Se 0.30851 0.31690 0.06609 1.00000
  Se5 Se 0.81492 0.81300 0.55716 1.00000
  Se6 Se 0.18508 0.18700 0.44284 1.00000
  S1 S 0.44528 0.40845 0.70098 1.00000
  S2 S 0.55472 0.59155 0.29902 1.00000
Get direct link