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Cd4TeS3

Alexandria ALEX

Alex-ID: agm032007367 · Space group: I-42m (#121)

Basic Information

Formula
Cd4TeS3
Alex-ID
agm032007367
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
226.23
ų
Cell a
7.4527
Å
Cell b
7.4527
Å
Cell c
7.4527
Å
α angle
131.67
°
β angle
131.67
°
γ angle
70.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4TeS3
Cd
4.00 · 50.0%
Te
1.00 · 12.5%
S
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.8170
eV/atom
Corrected total energy
-25.7542
eV
Raw total energy
-23.7638
eV

Electronic Structure

Indirect band gap
0.8217
eV
Direct band gap
0.8217
eV
DOS at Fermi level
-0.0261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1_spg121

Decomposition

CdTe CdS

Computed at

2025-07-01 09:31:37

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: agm032007367).

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 agm032007367
data_agm032007367
_cell_length_a     7.45266
_cell_length_b     7.45266
_cell_length_c     7.45266
_cell_angle_alpha  131.67125
_cell_angle_beta   131.67125
_cell_angle_gamma  70.74875
_cell_volume       226.23474
_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
  Cd1 Cd 0.13514 0.13514 0.53470 1.00000
  Cd2 Cd 0.39956 0.86486 0.00000 1.00000
  Cd3 Cd 0.86486 0.39956 0.00000 1.00000
  Cd4 Cd 0.60044 0.60044 0.46530 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.75000 0.25000 0.50000 1.00000
  S3 S 0.25000 0.75000 0.50000 1.00000
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