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Cd3SeS2

Alexandria ALEX

Alex-ID: agm005602253 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Cd3SeS2
Alex-ID
agm005602253
Elements
3
Sites
24
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
652.55
ų
Cell a
7.3647
Å
Cell b
7.3647
Å
Cell c
13.4506
Å
α angle
100.52
°
β angle
100.52
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3SeS2
Cd
12.00 · 50.0%
Se
4.00 · 16.7%
S
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.8476
eV/atom
Corrected total energy
-78.4069
eV
Raw total energy
-73.0992
eV

Electronic Structure

Indirect band gap
0.8509
eV
Direct band gap
0.8509
eV
DOS at Fermi level
-0.0645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_251_spg43

Decomposition

CdSe CdS

Computed at

2023-08-25 03:26:24.264307

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: agm005602253).

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 agm005602253
data_agm005602253
_cell_length_a     7.36473
_cell_length_b     7.36473
_cell_length_c     13.45057
_cell_angle_alpha  100.51602
_cell_angle_beta   100.51602
_cell_angle_gamma  109.47187
_cell_volume       652.54996
_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 0.46668 0.38375 0.83751 1.00000
  Cd2 Cd 0.79926 0.70909 0.50700 1.00000
  Cd3 Cd 0.12871 0.05207 0.16520 1.00000
  Cd4 Cd 0.94793 0.87129 0.83480 1.00000
  Cd5 Cd 0.29091 0.20074 0.49300 1.00000
  Cd6 Cd 0.61625 0.53332 0.16249 1.00000
  Cd7 Cd 0.04226 0.45209 0.99300 1.00000
  Cd8 Cd 0.37917 0.79624 0.66249 1.00000
  Cd9 Cd 0.71351 0.13687 0.33480 1.00000
  Cd10 Cd 0.20376 0.62083 0.33751 1.00000
  Cd11 Cd 0.54791 0.95774 0.00700 1.00000
  Cd12 Cd 0.86313 0.28649 0.66520 1.00000
  Se1 Se 0.24768 0.41342 0.66407 1.00000
  Se2 Se 0.58658 0.75232 0.33593 1.00000
  Se3 Se 0.00065 0.66639 0.16407 1.00000
  Se4 Se 0.33361 0.99935 0.83593 1.00000
  S1 S 0.08263 0.24870 0.33162 1.00000
  S2 S 0.41627 0.58373 0.00000 1.00000
  S3 S 0.75130 0.91737 0.66838 1.00000
  S4 S 0.50101 0.16709 0.16838 1.00000
  S5 S 0.83291 0.49899 0.83162 1.00000
  S6 S 0.16627 0.83373 0.50000 1.00000
  S7 S 0.91582 0.08418 0.00000 1.00000
  S8 S 0.66582 0.33418 0.50000 1.00000
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