Navigation

HEAS Data Platform · Materials Science Database

CuSe2

Alexandria ALEX

Alex-ID: agm005473650 · Space group: C2/m (#12)

Basic Information

Formula
CuSe2
Alex-ID
agm005473650
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.87
ų
Cell a
5.7239
Å
Cell b
5.7239
Å
Cell c
8.0675
Å
α angle
68.62
°
β angle
68.62
°
γ angle
37.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSe2
Cu
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.0106
eV/atom
Corrected total energy
-22.3459
eV
Raw total energy
-22.3459
eV

Electronic Structure

Indirect band gap
0.0240
eV
Direct band gap
0.0240
eV
DOS at Fermi level
1.5439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3213_spg12

Decomposition

CuSe Se

Computed at

2023-03-20 18:48:11.931318

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: agm005473650).

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 agm005473650
data_agm005473650
_cell_length_a     5.72391
_cell_length_b     5.72391
_cell_length_c     8.06746
_cell_angle_alpha  68.61684
_cell_angle_beta   68.61684
_cell_angle_gamma  37.00842
_cell_volume       146.87054
_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 0.13137 0.13137 0.48556 1.00000
  Cu2 Cu 0.86863 0.86863 0.51444 1.00000
  Se1 Se 0.56024 0.56024 0.71396 1.00000
  Se2 Se 0.66365 0.66365 0.26274 1.00000
  Se3 Se 0.43976 0.43976 0.28604 1.00000
  Se4 Se 0.33635 0.33635 0.73726 1.00000
Get direct link