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CdCu2SnTe3S

Alexandria ALEX

Alex-ID: agm010887162 · Space group: P1 (#1)

Basic Information

Formula
CdCu2SnTe3S
Alex-ID
agm010887162
Elements
5
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
228.29
ų
Cell a
6.1003
Å
Cell b
6.1249
Å
Cell c
7.4488
Å
α angle
113.98
°
β angle
113.52
°
γ angle
90.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu2SnTe3S
Cd
1.00 · 12.5%
Cu
2.00 · 25.0%
Sn
1.00 · 12.5%
Te
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.3149
eV/atom
Corrected total energy
-29.3179
eV
Raw total energy
-28.6545
eV

Electronic Structure

Indirect band gap
0.0837
eV
Direct band gap
0.0837
eV
DOS at Fermi level
0.5784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_52_spg1

Decomposition

Cu3SnTe4 Cu3SnS4 SnTe CdTe

Computed at

2024-04-24 13:10:55.124055

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: agm010887162).

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 agm010887162
data_agm010887162
_cell_length_a     6.10034
_cell_length_b     6.12486
_cell_length_c     7.44877
_cell_angle_alpha  113.97621
_cell_angle_beta   113.51667
_cell_angle_gamma  90.49118
_cell_volume       228.28628
_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 0.27839 0.73900 0.51126 1.00000
  Cu1 Cu 0.96748 0.96144 0.97639 1.00000
  Cu2 Cu 0.73875 0.28919 0.52393 1.00000
  Sn1 Sn 0.51626 0.50945 0.99192 1.00000
  Te1 Te 0.09150 0.12788 0.74388 1.00000
  Te2 Te 0.37607 0.91469 0.24780 1.00000
  Te3 Te 0.87714 0.33611 0.25122 1.00000
  S1 S 0.65442 0.62224 0.75359 1.00000
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