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Cs10Te4S

Alexandria ALEX

Alex-ID: agm005999522 · Space group: I4/m (#87)

Basic Information

Formula
Cs10Te4S
Alex-ID
agm005999522
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
864.79
ų
Cell a
8.8531
Å
Cell b
10.8294
Å
Cell c
10.8294
Å
α angle
80.38
°
β angle
65.87
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs10Te4S
Cs
10.00 · 66.7%
Te
4.00 · 26.7%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.0652
eV/atom
Corrected total energy
-41.2361
eV
Raw total energy
-40.5727
eV

Electronic Structure

Indirect band gap
1.8493
eV
Direct band gap
1.8899
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Cs2S Cs2Te

Computed at

2023-08-08 17:09:35.527503

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: agm005999522).

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 agm005999522
data_agm005999522
_cell_length_a     8.85306
_cell_length_b     10.82945
_cell_length_c     10.82945
_cell_angle_alpha  80.38214
_cell_angle_beta   65.87370
_cell_angle_gamma  65.87369
_cell_volume       864.79103
_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 0.25000 0.50000 0.50000 1.00000
  Cs2 Cs 0.66529 0.28753 0.90441 1.00000
  Cs3 Cs 0.04717 0.09559 0.28753 1.00000
  Cs4 Cs 0.43030 0.90441 0.71247 1.00000
  Cs5 Cs 0.85724 0.71247 0.09559 1.00000
  Cs6 Cs 0.33471 0.71247 0.09559 1.00000
  Cs7 Cs 0.75000 0.50000 0.50000 1.00000
  Cs8 Cs 0.14276 0.28753 0.90441 1.00000
  Cs9 Cs 0.56970 0.09559 0.28753 1.00000
  Cs10 Cs 0.95283 0.90441 0.71247 1.00000
  Te1 Te 0.39884 0.80420 0.39812 1.00000
  Te2 Te 0.79696 0.60188 0.80420 1.00000
  Te3 Te 0.20304 0.39812 0.19580 1.00000
  Te4 Te 0.60116 0.19580 0.60188 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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