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Al3Cd2Cu3S8

Alexandria ALEX

Alex-ID: agm009337967 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Al3Cd2Cu3S8
Alex-ID
agm009337967
Elements
4
Sites
16
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
326.41
ų
Cell a
5.4531
Å
Cell b
5.4531
Å
Cell c
10.9768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Cd2Cu3S8
Al
3.00 · 18.8%
Cd
2.00 · 12.5%
Cu
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.0715
eV/atom
Corrected total energy
-75.7272
eV
Raw total energy
-70.4195
eV

Electronic Structure

Indirect band gap
1.1193
eV
Direct band gap
1.1193
eV
DOS at Fermi level
-0.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_7_spg81

Decomposition

AlCuS2 CdS

Computed at

2024-05-03 11:44:16.544592

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: agm009337967).

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 agm009337967
data_agm009337967
_cell_length_a     5.45308
_cell_length_b     5.45308
_cell_length_c     10.97680
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.40727
_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
  Al1 Al 0.50000 0.00000 0.73484 1.00000
  Al2 Al 0.00000 0.50000 0.26516 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.73077 1.00000
  Cu2 Cu 0.50000 0.00000 0.26923 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74819 0.24548 0.84862 1.00000
  S2 S 0.24798 0.74188 0.38357 1.00000
  S3 S 0.25181 0.75452 0.84862 1.00000
  S4 S 0.75202 0.25812 0.38357 1.00000
  S5 S 0.25812 0.24798 0.61643 1.00000
  S6 S 0.75452 0.74819 0.15138 1.00000
  S7 S 0.74188 0.75202 0.61643 1.00000
  S8 S 0.24548 0.25181 0.15138 1.00000
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