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Cu2S

Alexandria ALEX

Alex-ID: agm005238629 · Space group: P1 (#1)

Basic Information

Formula
Cu2S
Alex-ID
agm005238629
Elements
2
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
323.36
ų
Cell a
3.9665
Å
Cell b
4.7974
Å
Cell c
18.6689
Å
α angle
88.00
°
β angle
90.05
°
γ angle
65.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2S
Cu
12.00 · 66.7%
S
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.2488
eV/atom
Corrected total energy
-79.1631
eV
Raw total energy
-75.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
3.6034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2993_spg1

Decomposition

Cu3S2 Cu

Computed at

2024-10-08 19:22:49

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: agm005238629).

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 agm005238629
data_agm005238629
_cell_length_a     3.96655
_cell_length_b     4.79743
_cell_length_c     18.66885
_cell_angle_alpha  88.00373
_cell_angle_beta   90.04740
_cell_angle_gamma  65.63120
_cell_volume       323.36260
_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 0.59131 0.57581 0.45935 1.00000
  Cu2 Cu 0.95025 0.84337 0.97314 1.00000
  Cu3 Cu 0.27135 0.21585 0.45945 1.00000
  Cu4 Cu 0.41928 0.91723 0.32868 1.00000
  Cu5 Cu 0.96414 0.83043 0.77186 1.00000
  Cu6 Cu 0.56810 0.63371 0.66494 1.00000
  Cu7 Cu 0.76804 0.22046 0.36868 1.00000
  Cu8 Cu 0.05771 0.63687 0.17158 1.00000
  Cu9 Cu 0.93486 0.88901 0.49712 1.00000
  Cu10 Cu 0.27705 0.21919 0.80932 1.00000
  Cu11 Cu 0.08554 0.58530 0.36528 1.00000
  Cu12 Cu 0.63533 0.47192 0.94146 1.00000
  S1 S 0.47939 0.78738 0.02903 1.00000
  S2 S 0.15731 0.45484 0.70046 1.00000
  S3 S 0.62252 0.50654 0.12650 1.00000
  S4 S 0.44080 0.87794 0.55500 1.00000
  S5 S 0.91613 0.92287 0.26999 1.00000
  S6 S 0.83492 0.10394 0.86748 1.00000
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