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Cu2Se

Alexandria ALEX

Alex-ID: agm005463011 · Space group: Cmcm (#63)

Basic Information

Formula
Cu2Se
Alex-ID
agm005463011
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
89.82
ų
Cell a
6.5506
Å
Cell b
6.5506
Å
Cell c
3.8288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Se
Cu
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-23.0123
eV
Raw total energy
-23.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
1.1934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_25_spg63

Decomposition

Cu3Se2 Cu

Computed at

2023-03-20 17:00:29.862773

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: agm005463011).

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 agm005463011
data_agm005463011
_cell_length_a     6.55061
_cell_length_b     6.55061
_cell_length_c     3.82880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.85937
_cell_volume       89.81965
_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 0.75544 0.24456 0.75000 1.00000
  Cu2 Cu 0.41465 0.58535 0.75000 1.00000
  Cu3 Cu 0.24456 0.75544 0.25000 1.00000
  Cu4 Cu 0.58535 0.41465 0.25000 1.00000
  Se1 Se 0.10982 0.89018 0.75000 1.00000
  Se2 Se 0.89018 0.10982 0.25000 1.00000
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