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Cd2SbS4

Alexandria ALEX

Alex-ID: agm003453043 · Space group: Cmcm (#63)

Basic Information

Formula
Cd2SbS4
Alex-ID
agm003453043
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.65
ų
Cell a
3.9141
Å
Cell b
6.7827
Å
Cell c
12.0245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2SbS4
Cd
4.00 · 28.6%
Sb
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
-0.5993
eV/atom
Corrected total energy
-53.3485
eV
Raw total energy
-48.0408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

SbS2 CdS

Computed at

2022-02-19 22:36:16.313683

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: agm003453043).

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 agm003453043
data_agm003453043
_cell_length_a     3.91411
_cell_length_b     6.78268
_cell_length_c     12.02455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.77039
_cell_volume       305.65249
_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 0.13360 0.26720 0.43816 1.00000
  Cd2 Cd 0.86640 0.73280 0.93816 1.00000
  Cd3 Cd 0.13360 0.26720 0.06184 1.00000
  Cd4 Cd 0.86640 0.73280 0.56184 1.00000
  Sb1 Sb 0.60160 0.20320 0.75000 1.00000
  Sb2 Sb 0.39840 0.79680 0.25000 1.00000
  S1 S 0.77441 0.54882 0.12862 1.00000
  S2 S 0.77441 0.54882 0.37138 1.00000
  S3 S 0.22559 0.45118 0.87138 1.00000
  S4 S 0.22559 0.45118 0.62862 1.00000
  S5 S 0.96297 0.92594 0.75000 1.00000
  S6 S 0.03703 0.07406 0.25000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
  S8 S 0.50000 0.00000 0.50000 1.00000
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