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CsTeS2

Alexandria ALEX

Alex-ID: agm005669669 · Space group: P2/c (#13)

Basic Information

Formula
CsTeS2
Alex-ID
agm005669669
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
658.05
ų
Cell a
7.2261
Å
Cell b
12.7979
Å
Cell c
15.4295
Å
α angle
152.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTeS2
Cs
4.00 · 25.0%
Te
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.8666
eV/atom
Corrected total energy
-62.8774
eV
Raw total energy
-57.5698
eV

Electronic Structure

Indirect band gap
0.4960
eV
Direct band gap
0.9486
eV
DOS at Fermi level
-0.0670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9444_spg13

Decomposition

CsS3 Cs2TeS3 Te

Computed at

2023-07-13 17:41:10.414906

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: agm005669669).

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 agm005669669
data_agm005669669
_cell_length_a     7.22605
_cell_length_b     12.79791
_cell_length_c     15.42953
_cell_angle_alpha  152.53712
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       658.04818
_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
  Cs1 Cs 0.73424 0.60772 0.48071 1.00000
  Cs2 Cs 0.26576 0.39228 0.51929 1.00000
  Cs3 Cs 0.73424 0.39228 0.01929 1.00000
  Cs4 Cs 0.26576 0.60772 0.98071 1.00000
  Te1 Te 0.77670 0.17738 0.58380 1.00000
  Te2 Te 0.22330 0.82262 0.41620 1.00000
  Te3 Te 0.77670 0.82262 0.91620 1.00000
  Te4 Te 0.22330 0.17738 0.08380 1.00000
  S1 S 0.19505 0.93390 0.02356 1.00000
  S2 S 0.80495 0.06610 0.97644 1.00000
  S3 S 0.19505 0.06610 0.47644 1.00000
  S4 S 0.80495 0.93390 0.52356 1.00000
  S5 S 0.22462 0.45093 0.08575 1.00000
  S6 S 0.77538 0.54907 0.91425 1.00000
  S7 S 0.22462 0.54907 0.41425 1.00000
  S8 S 0.77538 0.45093 0.58575 1.00000
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