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Al2(CuS2)3

Alexandria ALEX

Alex-ID: agm005225085 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Al2(CuS2)3
Alex-ID
agm005225085
Elements
3
Sites
22
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
429.66
ų
Cell a
16.2934
Å
Cell b
16.2934
Å
Cell c
16.2934
Å
α angle
161.63
°
β angle
161.63
°
γ angle
26.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2(CuS2)3
Al
4.00 · 18.2%
Cu
6.00 · 27.3%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
-0.8511
eV/atom
Corrected total energy
-108.1958
eV
Raw total energy
-100.2343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5844
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C6_18_spg122

Decomposition

CuS2 AlCuS2

Computed at

2023-05-18 16:25:35.204542

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: agm005225085).

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 agm005225085
data_agm005225085
_cell_length_a     16.29335
_cell_length_b     16.29335
_cell_length_c     16.29335
_cell_angle_alpha  161.62555
_cell_angle_beta   161.62555
_cell_angle_gamma  26.09925
_cell_volume       429.66173
_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 0.91947 0.41947 0.50000 1.00000
  Al2 Al 0.58053 0.08053 0.50000 1.00000
  Al3 Al 0.83053 0.83053 0.00000 1.00000
  Al4 Al 0.16947 0.16947 0.00000 1.00000
  Cu1 Cu 0.33154 0.33154 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.66846 0.66846 0.00000 1.00000
  Cu4 Cu 0.75000 0.25000 0.50000 1.00000
  Cu5 Cu 0.41846 0.91846 0.50000 1.00000
  Cu6 Cu 0.08154 0.58154 0.50000 1.00000
  S1 S 0.53348 0.03586 0.98834 1.00000
  S2 S 0.21652 0.70486 0.00238 1.00000
  S3 S 0.87500 0.37499 0.99999 1.00000
  S4 S 0.62501 0.62500 0.50001 1.00000
  S5 S 0.29514 0.29752 0.51166 1.00000
  S6 S 0.96414 0.95248 0.49762 1.00000
  S7 S 0.04752 0.54514 0.01166 1.00000
  S8 S 0.70248 0.21414 0.99762 1.00000
  S9 S 0.37500 0.87501 0.00001 1.00000
  S10 S 0.12499 0.12500 0.49999 1.00000
  S11 S 0.78586 0.78348 0.48834 1.00000
  S12 S 0.45486 0.46652 0.50238 1.00000
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