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Cu3S2

Alexandria ALEX

Alex-ID: agm002181535 · Space group: R32 (#155)

Basic Information

Formula
Cu3S2
Alex-ID
agm002181535
Elements
2
Sites
5
Space group
R32 (#155)
Crystal system
trigonal
Volume
77.37
ų
Cell a
4.2621
Å
Cell b
4.2622
Å
Cell c
4.2621
Å
α angle
88.79
°
β angle
88.79
°
γ angle
88.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3S2
S
2.00 · 40.0%
Cu
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.3605
eV/atom
Corrected total energy
-22.5372
eV
Raw total energy
-21.2103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8084
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_39_spg155

Decomposition

Cu3S2

Computed at

2018-05-26 06:52:12

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: agm002181535).

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 agm002181535
data_agm002181535
_cell_length_a     4.26210
_cell_length_b     4.26218
_cell_length_c     4.26212
_cell_angle_alpha  88.79432
_cell_angle_beta   88.79446
_cell_angle_gamma  88.79431
_cell_volume       77.37421
_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 0.25078 0.25078 0.25078 1.00000
  S2 S 0.74922 0.74922 0.74922 1.00000
  Cu1 Cu 0.24027 0.75973 0.50000 1.00000
  Cu2 Cu 0.50000 0.24027 0.75972 1.00000
  Cu3 Cu 0.75973 0.50000 0.24028 1.00000
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