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Cu2SiS3

Alexandria ALEX

Alex-ID: agm005226845 · Space group: P31m (#157)

Basic Information

Formula
Cu2SiS3
Alex-ID
agm005226845
Elements
3
Sites
12
Space group
P31m (#157)
Crystal system
trigonal
Volume
216.22
ų
Cell a
6.3710
Å
Cell b
6.3710
Å
Cell c
6.1511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SiS3
Cu
4.00 · 33.3%
Si
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
-0.6295
eV/atom
Corrected total energy
-59.8044
eV
Raw total energy
-55.8236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1173_spg36

Decomposition

Cu3SiS4 Cu SiS2

Computed at

2023-05-06 05:50:23.259882

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: agm005226845).

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 agm005226845
data_agm005226845
_cell_length_a     6.37103
_cell_length_b     6.37103
_cell_length_c     6.15114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       216.22459
_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 0.66756 0.66756 0.37963 1.00000
  Cu2 Cu 0.00000 0.00000 0.85341 1.00000
  Cu3 Cu 0.00000 0.33244 0.37963 1.00000
  Cu4 Cu 0.33244 0.00000 0.37963 1.00000
  Si1 Si 0.66667 0.33333 0.85453 1.00000
  Si2 Si 0.33333 0.66667 0.85453 1.00000
  S1 S 0.64569 0.64569 0.00761 1.00000
  S2 S 0.35431 0.00000 0.00761 1.00000
  S3 S 0.33333 0.66667 0.51821 1.00000
  S4 S 0.00000 0.35431 0.00761 1.00000
  S5 S 0.00000 0.00000 0.48938 1.00000
  S6 S 0.66667 0.33333 0.51821 1.00000
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