Navigation

HEAS Data Platform · Materials Science Database

Cu3Se5

Alexandria ALEX

Alex-ID: agm005492815 · Space group: Cmmm (#65)

Basic Information

Formula
Cu3Se5
Alex-ID
agm005492815
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
208.14
ų
Cell a
9.1429
Å
Cell b
9.1429
Å
Cell c
3.6081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Se5
Cu
3.00 · 37.5%
Se
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3169
eV/atom
Formation energy
0.2333
eV/atom
Corrected total energy
-28.0661
eV
Raw total energy
-28.0661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_163_spg65

Decomposition

CuSe Se

Computed at

2023-03-18 20:27:26.712006

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: agm005492815).

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 agm005492815
data_agm005492815
_cell_length_a     9.14290
_cell_length_b     9.14290
_cell_length_c     3.60811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.36149
_cell_volume       208.14368
_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 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.74999 0.25001 0.50000 1.00000
  Cu3 Cu 0.25001 0.74999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.27230 0.27230 0.50000 1.00000
  Se5 Se 0.72770 0.72770 0.50000 1.00000
Get direct link