Navigation

HEAS Data Platform · Materials Science Database

Cu3AuS2

Alexandria ALEX

Alex-ID: agm002181537 · Space group: P1 (#1)

Basic Information

Formula
Cu3AuS2
Alex-ID
agm002181537
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
109.18
ų
Cell a
4.7096
Å
Cell b
4.0434
Å
Cell c
5.8945
Å
α angle
91.31
°
β angle
93.71
°
γ angle
77.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3AuS2
S
2.00 · 33.3%
Au
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-25.8162
eV
Raw total energy
-24.4893
eV

Electronic Structure

Indirect band gap
0.5233
eV
Direct band gap
1.0071
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_187_spg1

Decomposition

Cu3S2 CuAu6 CuS

Computed at

2018-05-26 09:31:27

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: agm002181537).

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 agm002181537
data_agm002181537
_cell_length_a     4.70960
_cell_length_b     4.04341
_cell_length_c     5.89446
_cell_angle_alpha  91.31334
_cell_angle_beta   93.70601
_cell_angle_gamma  77.09626
_cell_volume       109.17981
_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
  S1 S 0.05236 0.98457 0.99925 1.00000
  S2 S 0.59932 0.44226 0.38500 1.00000
  Au1 Au 0.33849 0.73631 0.69420 1.00000
  Cu1 Cu 0.84522 0.56191 0.08593 1.00000
  Cu2 Cu 0.41222 0.00124 0.27129 1.00000
  Cu3 Cu 0.87740 0.27372 0.68933 1.00000
Get direct link