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Cd5TeS4

Alexandria ALEX

Alex-ID: agm005226930 · Space group: P3m1 (#156)

Basic Information

Formula
Cd5TeS4
Alex-ID
agm005226930
Elements
3
Sites
20
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
557.54
ų
Cell a
4.2857
Å
Cell b
4.2857
Å
Cell c
35.0508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5TeS4
Cd
10.00 · 50.0%
Te
2.00 · 10.0%
S
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.8353
eV/atom
Corrected total energy
-65.2437
eV
Raw total energy
-59.9360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_546_spg156

Decomposition

CdTe CdS

Computed at

2023-05-08 14:35:54.144830

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: agm005226930).

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 agm005226930
data_agm005226930
_cell_length_a     4.28573
_cell_length_b     4.28573
_cell_length_c     35.05082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       557.54414
_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 0.66667 0.33333 0.88918 1.00000
  Cd2 Cd 0.66667 0.33333 0.69782 1.00000
  Cd3 Cd 0.66667 0.33333 0.50638 1.00000
  Cd4 Cd 0.66667 0.33333 0.31547 1.00000
  Cd5 Cd 0.66667 0.33333 0.10274 1.00000
  Cd6 Cd 0.33333 0.66667 0.98500 1.00000
  Cd7 Cd 0.33333 0.66667 0.79352 1.00000
  Cd8 Cd 0.33333 0.66667 0.60209 1.00000
  Cd9 Cd 0.33333 0.66667 0.41067 1.00000
  Cd10 Cd 0.33333 0.66667 0.19822 1.00000
  Te1 Te 0.33333 0.66667 0.27956 1.00000
  Te2 Te 0.33333 0.66667 0.06671 1.00000
  S1 S 0.66667 0.33333 0.96282 1.00000
  S2 S 0.66667 0.33333 0.77139 1.00000
  S3 S 0.66667 0.33333 0.57984 1.00000
  S4 S 0.66667 0.33333 0.38826 1.00000
  S5 S 0.66667 0.33333 0.17554 1.00000
  S6 S 0.33333 0.66667 0.86712 1.00000
  S7 S 0.33333 0.66667 0.67561 1.00000
  S8 S 0.33333 0.66667 0.48405 1.00000
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