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Cs5TeS6

Alexandria ALEX

Alex-ID: agm003676775 · Space group: C2/m (#12)

Basic Information

Formula
Cs5TeS6
Alex-ID
agm003676775
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.86
ų
Cell a
8.1683
Å
Cell b
8.5134
Å
Cell c
8.4092
Å
α angle
59.59
°
β angle
79.55
°
γ angle
69.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5TeS6
Cs
5.00 · 41.7%
Te
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2625
eV/atom
Formation energy
-0.9258
eV/atom
Corrected total energy
-43.2987
eV
Raw total energy
-39.3179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
13.9623
Total magnetisation
0.9932
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Cs2TeS3 CsS

Computed at

2022-04-10 04:08:02.034436

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: agm003676775).

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 agm003676775
data_agm003676775
_cell_length_a     8.16829
_cell_length_b     8.51344
_cell_length_c     8.40923
_cell_angle_alpha  59.58923
_cell_angle_beta   79.55342
_cell_angle_gamma  69.01038
_cell_volume       470.86109
_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 0.50000 0.16842 0.66317 1.00000
  Cs2 Cs 0.00000 0.33450 0.33100 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 1.00000 0.66550 0.66900 1.00000
  Cs5 Cs 0.50000 0.83158 0.33683 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  S1 S 0.80910 0.06231 0.24719 1.00000
  S2 S 0.19090 0.69050 0.24719 1.00000
  S3 S 0.18850 0.17675 1.00000 1.00000
  S4 S 0.81150 0.82325 0.00000 1.00000
  S5 S 0.80910 0.30950 0.75281 1.00000
  S6 S 0.19090 0.93769 0.75281 1.00000
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