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Cs2CdSnS4

Alexandria ALEX

Alex-ID: agm020337643 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2CdSnS4
Alex-ID
agm020337643
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
581.97
ų
Cell a
14.1895
Å
Cell b
12.5757
Å
Cell c
8.0321
Å
α angle
83.94
°
β angle
61.80
°
γ angle
34.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdSnS4
Cs
4.00 · 25.0%
Cd
2.00 · 12.5%
Sn
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.2030
eV/atom
Corrected total energy
-65.5456
eV
Raw total energy
-60.2379
eV

Electronic Structure

Indirect band gap
2.4435
eV
Direct band gap
2.4542
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Cs2CdSn3S8 Cs10Cd4Sn4S17 CdS

Computed at

2024-10-02 07:52:58.075768

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: agm020337643).

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 agm020337643
data_agm020337643
_cell_length_a     14.18948
_cell_length_b     12.57568
_cell_length_c     8.03206
_cell_angle_alpha  83.94189
_cell_angle_beta   61.80180
_cell_angle_gamma  34.25631
_cell_volume       581.96569
_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
  Cs1 Cs 0.18061 0.18061 0.81939 1.00000
  Cs2 Cs 0.81939 0.81939 0.18061 1.00000
  Cs3 Cs 0.06939 0.06939 0.43061 1.00000
  Cs4 Cs 0.43061 0.43061 0.06939 1.00000
  Cd1 Cd 0.75000 0.75000 0.75000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.81149 0.08043 0.37700 1.00000
  S2 S 0.73109 0.37700 0.08043 1.00000
  S3 S 0.37700 0.73109 0.81149 1.00000
  S4 S 0.08043 0.81149 0.73109 1.00000
  S5 S 0.43851 0.16957 0.87300 1.00000
  S6 S 0.51891 0.87300 0.16957 1.00000
  S7 S 0.87300 0.51891 0.43851 1.00000
  S8 S 0.16957 0.43851 0.51891 1.00000
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