Navigation

HEAS Data Platform · Materials Science Database

Cs4TeS4

Alexandria ALEX

Alex-ID: agm003596629 · Space group: I4/m (#87)

Basic Information

Formula
Cs4TeS4
Alex-ID
agm003596629
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
375.31
ų
Cell a
6.9578
Å
Cell b
8.1267
Å
Cell c
8.1267
Å
α angle
79.44
°
β angle
64.65
°
γ angle
64.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4TeS4
Cs
4.00 · 44.4%
Te
1.00 · 11.1%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-0.9947
eV/atom
Corrected total energy
-32.0298
eV
Raw total energy
-29.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.4451
Total magnetisation
0.7710
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

CsTe Cs2TeS3 CsS

Computed at

2022-04-06 01:22:24.441876

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: agm003596629).

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 agm003596629
data_agm003596629
_cell_length_a     6.95782
_cell_length_b     8.12670
_cell_length_c     8.12670
_cell_angle_alpha  79.44054
_cell_angle_beta   64.65398
_cell_angle_gamma  64.65398
_cell_volume       375.30816
_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 0.79517 0.61245 0.79720 1.00000
  Cs2 Cs 0.20483 0.38755 0.20280 1.00000
  Cs3 Cs 0.59237 0.20280 0.61245 1.00000
  Cs4 Cs 0.40763 0.79720 0.38755 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  S1 S 0.76190 0.31489 0.16130 1.00000
  S2 S 0.23810 0.68511 0.83870 1.00000
  S3 S 0.92320 0.83870 0.31489 1.00000
  S4 S 0.07680 0.16130 0.68511 1.00000
Get direct link