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Cu3AsS4

Alexandria ALEX

Alex-ID: agm005221371 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Cu3AsS4
Alex-ID
agm005221371
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
157.61
ų
Cell a
3.9595
Å
Cell b
6.1159
Å
Cell c
6.5105
Å
α angle
88.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3AsS4
Cu
3.00 · 37.5%
As
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.4085
eV/atom
Corrected total energy
-36.9071
eV
Raw total energy
-34.2532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.4380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_668_spg6

Decomposition

Cu3AsS4

Computed at

2023-04-21 02:41:13.998805

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: agm005221371).

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 agm005221371
data_agm005221371
_cell_length_a     3.95951
_cell_length_b     6.11588
_cell_length_c     6.51051
_cell_angle_alpha  88.53501
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.60621
_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
  Cu1 Cu 0.50000 0.33934 0.77851 1.00000
  Cu2 Cu 0.00000 0.14604 0.30393 1.00000
  Cu3 Cu 0.00000 0.89498 0.77539 1.00000
  As1 As 0.50000 0.63486 0.18153 1.00000
  S1 S 0.50000 0.26378 0.14956 1.00000
  S2 S 0.50000 0.72537 0.84072 1.00000
  S3 S 0.00000 0.76290 0.32477 1.00000
  S4 S 0.00000 0.23273 0.64561 1.00000
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