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Cd2In3Cu3Se8

Alexandria ALEX

Alex-ID: agm009338607 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Cd2In3Cu3Se8
Alex-ID
agm009338607
Elements
4
Sites
16
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
423.85
ų
Cell a
5.9398
Å
Cell b
5.9398
Å
Cell c
12.0137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In3Cu3Se8
Cd
2.00 · 12.5%
In
3.00 · 18.8%
Cu
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.4606
eV/atom
Corrected total energy
-57.9302
eV
Raw total energy
-57.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_7_spg81

Decomposition

InCuSe2 CdSe

Computed at

2024-05-03 18:24:46.681682

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: agm009338607).

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 agm009338607
data_agm009338607
_cell_length_a     5.93976
_cell_length_b     5.93976
_cell_length_c     12.01373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.85404
_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 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.24421 1.00000
  In2 In 0.50000 0.00000 0.75579 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.23876 1.00000
  Cu2 Cu 0.00000 0.50000 0.76124 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.26657 0.76690 0.36184 1.00000
  Se2 Se 0.74823 0.27864 0.87912 1.00000
  Se3 Se 0.73343 0.23310 0.36184 1.00000
  Se4 Se 0.25177 0.72136 0.87912 1.00000
  Se5 Se 0.72136 0.74823 0.12088 1.00000
  Se6 Se 0.23310 0.26657 0.63816 1.00000
  Se7 Se 0.27864 0.25177 0.12088 1.00000
  Se8 Se 0.76690 0.73343 0.63816 1.00000
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