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CdCu2SnTe3Se

Alexandria ALEX

Alex-ID: agm010871192 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CdCu2SnTe3Se
Alex-ID
agm010871192
Elements
5
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.02
ų
Cell a
6.2231
Å
Cell b
6.2231
Å
Cell c
7.5136
Å
α angle
65.80
°
β angle
65.80
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu2SnTe3Se
Cd
1.00 · 12.5%
Cu
2.00 · 25.0%
Sn
1.00 · 12.5%
Te
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.2346
eV/atom
Corrected total energy
-28.0390
eV
Raw total energy
-28.0390
eV

Electronic Structure

Indirect band gap
0.0751
eV
Direct band gap
0.0751
eV
DOS at Fermi level
0.6442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_22_spg8

Decomposition

Cu3SnTe4 SnTe CdSe

Computed at

2024-05-03 18:07:07.930356

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: agm010871192).

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 agm010871192
data_agm010871192
_cell_length_a     6.22307
_cell_length_b     6.22307
_cell_length_c     7.51363
_cell_angle_alpha  65.80068
_cell_angle_beta   65.80068
_cell_angle_gamma  90.07079
_cell_volume       237.02217
_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 0.01436 0.01436 0.98872 1.00000
  Cu1 Cu 0.73411 0.25921 0.50960 1.00000
  Cu2 Cu 0.25921 0.73411 0.50960 1.00000
  Sn1 Sn 0.49311 0.49311 0.99292 1.00000
  Te1 Te 0.88891 0.88891 0.71067 1.00000
  Te2 Te 0.10945 0.60731 0.28441 1.00000
  Te3 Te 0.60731 0.10945 0.28441 1.00000
  Se1 Se 0.39354 0.39354 0.71967 1.00000
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