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Cd5SeS4

Alexandria ALEX

Alex-ID: agm006123799 · Space group: R3m (#160)

Basic Information

Formula
Cd5SeS4
Alex-ID
agm006123799
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
267.32
ų
Cell a
4.2264
Å
Cell b
4.2264
Å
Cell c
17.4520
Å
α angle
83.05
°
β angle
83.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5SeS4
Cd
5.00 · 50.0%
Se
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.8923
eV/atom
Corrected total energy
-33.5410
eV
Raw total energy
-30.8872
eV

Electronic Structure

Indirect band gap
0.6981
eV
Direct band gap
0.6981
eV
DOS at Fermi level
-0.0293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_30_spg160

Decomposition

CdSe CdS

Computed at

2023-10-18 04:57:18

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: agm006123799).

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 agm006123799
data_agm006123799
_cell_length_a     4.22640
_cell_length_b     4.22640
_cell_length_c     17.45203
_cell_angle_alpha  83.04521
_cell_angle_beta   83.04521
_cell_angle_gamma  60.00000
_cell_volume       267.31988
_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 0.00220 0.00220 0.99339 1.00000
  Cd2 Cd 0.59766 0.59766 0.20702 1.00000
  Cd3 Cd 0.19889 0.19889 0.40333 1.00000
  Cd4 Cd 0.79999 0.79999 0.60003 1.00000
  Cd5 Cd 0.40110 0.40110 0.79670 1.00000
  Se1 Se 0.95056 0.95056 0.14832 1.00000
  S1 S 0.54825 0.54825 0.35526 1.00000
  S2 S 0.14935 0.14935 0.55195 1.00000
  S3 S 0.75045 0.75045 0.74866 1.00000
  S4 S 0.35155 0.35155 0.94536 1.00000
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