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Cs3TeS3

Alexandria ALEX

Alex-ID: agm003543005 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cs3TeS3
Alex-ID
agm003543005
Elements
3
Sites
14
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
692.85
ų
Cell a
7.0201
Å
Cell b
10.6674
Å
Cell c
10.6666
Å
α angle
119.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TeS3
Cs
6.00 · 42.9%
Te
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-0.9995
eV/atom
Corrected total energy
-50.1801
eV
Raw total energy
-46.1993
eV

Electronic Structure

Indirect band gap
0.0602
eV
Direct band gap
0.2109
eV
DOS at Fermi level
8.2530
Total magnetisation
1.9728
μB

Additional Information

Prototype ID

AB3C3_183_spg194

Decomposition

CsTe Cs2TeS3 CsS

Computed at

2022-04-25 21:51:31.559531

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: agm003543005).

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 agm003543005
data_agm003543005
_cell_length_a     7.02007
_cell_length_b     10.66739
_cell_length_c     10.66661
_cell_angle_alpha  119.84355
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       692.85027
_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 0.63466 0.81691 1.00000
  Cs2 Cs 0.25000 0.18220 0.36535 1.00000
  Cs3 Cs 0.25000 0.18258 0.81833 1.00000
  Cs4 Cs 0.75000 0.36534 0.18309 1.00000
  Cs5 Cs 0.75000 0.81780 0.63465 1.00000
  Cs6 Cs 0.75000 0.81742 0.18167 1.00000
  Te1 Te 0.75000 0.33310 0.66690 1.00000
  Te2 Te 0.25000 0.66690 0.33310 1.00000
  S1 S 0.75000 0.60922 0.80439 1.00000
  S2 S 0.75000 0.19477 0.39077 1.00000
  S3 S 0.75000 0.19515 0.80565 1.00000
  S4 S 0.25000 0.39078 0.19561 1.00000
  S5 S 0.25000 0.80523 0.60923 1.00000
  S6 S 0.25000 0.80485 0.19435 1.00000
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