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Cu5Se3

Alexandria ALEX

Alex-ID: agm005490550 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cu5Se3
Alex-ID
agm005490550
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
124.60
ų
Cell a
3.4685
Å
Cell b
3.4685
Å
Cell c
10.3569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Se3
Cu
5.00 · 62.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
0.1395
eV/atom
Corrected total energy
-30.1559
eV
Raw total energy
-30.1559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_116_spg123

Decomposition

Cu3Se2 Cu

Computed at

2023-03-18 20:17:49.192399

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: agm005490550).

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 agm005490550
data_agm005490550
_cell_length_a     3.46849
_cell_length_b     3.46849
_cell_length_c     10.35690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.59802
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.24576 1.00000
  Cu3 Cu 0.00000 0.00000 0.75424 1.00000
  Cu4 Cu 0.50000 0.50000 0.38202 1.00000
  Cu5 Cu 0.50000 0.50000 0.61798 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.15413 1.00000
  Se3 Se 0.50000 0.50000 0.84587 1.00000
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