Navigation

HEAS Data Platform · Materials Science Database

AlCuSiS4

Alexandria ALEX

Alex-ID: agm067579481 · Space group: I-4 (#82)

Basic Information

Formula
AlCuSiS4
Alex-ID
agm067579481
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
141.93
ų
Cell a
6.1796
Å
Cell b
6.1796
Å
Cell c
6.1796
Å
α angle
128.11
°
β angle
128.11
°
γ angle
76.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuSiS4
Al
1.00 · 14.3%
Cu
1.00 · 14.3%
Si
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.1047
eV/atom
Corrected total energy
-37.5710
eV
Raw total energy
-34.9172
eV

Electronic Structure

Indirect band gap
2.4908
eV
Direct band gap
2.6122
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

AlCuS2 SiS2

Computed at

2025-04-17 13:59:16

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: agm067579481).

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 agm067579481
data_agm067579481
_cell_length_a     6.17956
_cell_length_b     6.17956
_cell_length_c     6.17956
_cell_angle_alpha  128.11398
_cell_angle_beta   128.11398
_cell_angle_gamma  76.44046
_cell_volume       141.92732
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  S1 S 0.39110 0.89714 0.02444 1.00000
  S2 S 0.63334 0.60890 0.50603 1.00000
  S3 S 0.87269 0.36666 0.97556 1.00000
  S4 S 0.10286 0.12731 0.49397 1.00000
Get direct link