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Te4Se3S2

Alexandria ALEX

Alex-ID: agm005673371 · Space group: C2/c (#15)

Basic Information

Formula
Te4Se3S2
Alex-ID
agm005673371
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
692.41
ų
Cell a
8.5610
Å
Cell b
10.2983
Å
Cell c
10.2994
Å
α angle
92.61
°
β angle
116.51
°
γ angle
116.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Se3S2
Te
8.00 · 44.4%
Se
6.00 · 33.3%
S
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-0.0072
eV/atom
Corrected total energy
-62.7161
eV
Raw total energy
-60.0622
eV

Electronic Structure

Indirect band gap
0.5758
eV
Direct band gap
0.5824
eV
DOS at Fermi level
-0.4585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1314_spg15

Decomposition

TeSe SeS7 Te

Computed at

2023-06-29 01:48:04.720721

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: agm005673371).

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 agm005673371
data_agm005673371
_cell_length_a     8.56103
_cell_length_b     10.29829
_cell_length_c     10.29939
_cell_angle_alpha  92.60506
_cell_angle_beta   116.51056
_cell_angle_gamma  116.50281
_cell_volume       692.40641
_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 0.19824 0.96949 0.71612 1.00000
  Te2 Te 0.30174 0.28388 0.03053 1.00000
  Te3 Te 0.80176 0.03051 0.28388 1.00000
  Te4 Te 0.69826 0.71612 0.96947 1.00000
  Te5 Te 0.03484 0.64243 0.68775 1.00000
  Te6 Te 0.46517 0.31225 0.35756 1.00000
  Te7 Te 0.96516 0.35757 0.31225 1.00000
  Te8 Te 0.53483 0.68775 0.64244 1.00000
  Se1 Se 0.95746 0.01426 0.75165 1.00000
  Se2 Se 0.54253 0.24836 0.98575 1.00000
  Se3 Se 0.04254 0.98574 0.24835 1.00000
  Se4 Se 0.45747 0.75164 0.01425 1.00000
  Se5 Se 0.25000 0.40533 0.59466 1.00000
  Se6 Se 0.75000 0.59467 0.40534 1.00000
  S1 S 0.35758 0.81349 0.57751 1.00000
  S2 S 0.14240 0.42249 0.18651 1.00000
  S3 S 0.64242 0.18651 0.42249 1.00000
  S4 S 0.85760 0.57751 0.81349 1.00000
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