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Cu3Se2S

Alexandria ALEX

Alex-ID: agm003418016 · Space group: Immm (#71)

Basic Information

Formula
Cu3Se2S
Alex-ID
agm003418016
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.94
ų
Cell a
5.0516
Å
Cell b
7.1601
Å
Cell c
6.1870
Å
α angle
106.66
°
β angle
114.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Se2S
Cu
6.00 · 50.0%
Se
4.00 · 33.3%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-48.7941
eV
Raw total energy
-47.4672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

CuSe CuS

Computed at

2022-02-15 00:29:13.157678

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: agm003418016).

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 agm003418016
data_agm003418016
_cell_length_a     5.05157
_cell_length_b     7.16010
_cell_length_c     6.18703
_cell_angle_alpha  106.66464
_cell_angle_beta   114.09423
_cell_angle_gamma  90.00000
_cell_volume       193.94469
_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 0.49886 0.25000 1.00000 1.00000
  Cu2 Cu 0.50114 0.75000 0.00000 1.00000
  Cu3 Cu 0.15577 0.07788 0.31029 1.00000
  Cu4 Cu 0.84547 0.42212 0.68971 1.00000
  Cu5 Cu 0.15453 0.57788 0.31029 1.00000
  Cu6 Cu 0.84423 0.92212 0.68971 1.00000
  Se1 Se 0.66754 0.58361 0.33614 1.00000
  Se2 Se 0.66860 0.08361 0.33614 1.00000
  Se3 Se 0.33140 0.91639 0.66386 1.00000
  Se4 Se 0.33246 0.41639 0.66386 1.00000
  S1 S 0.00059 0.75000 1.00000 1.00000
  S2 S 0.99941 0.25000 0.00000 1.00000
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