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CuSe8

Alexandria ALEX

Alex-ID: agm005505050 · Space group: I4/mmm (#139)

Basic Information

Formula
CuSe8
Alex-ID
agm005505050
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.97
ų
Cell a
8.6250
Å
Cell b
8.6250
Å
Cell c
8.6250
Å
α angle
92.62
°
β angle
92.62
°
γ angle
155.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSe8
Cu
1.00 · 11.1%
Se
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2768
eV/atom
Formation energy
0.2521
eV/atom
Corrected total energy
-29.8160
eV
Raw total energy
-29.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0980
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB8_32_spg139

Decomposition

CuSe Se

Computed at

2023-03-19 13:18:50.122468

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: agm005505050).

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 agm005505050
data_agm005505050
_cell_length_a     8.62499
_cell_length_b     8.62499
_cell_length_c     8.62499
_cell_angle_alpha  92.62327
_cell_angle_beta   92.62327
_cell_angle_gamma  155.29373
_cell_volume       261.96503
_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
  Se1 Se 0.32632 0.67368 0.00000 1.00000
  Se2 Se 0.67368 0.32632 0.00000 1.00000
  Se3 Se 0.00000 0.20055 0.20055 1.00000
  Se4 Se 0.67368 0.67368 0.34736 1.00000
  Se5 Se 0.20055 0.00000 0.20055 1.00000
  Se6 Se 0.32632 0.32632 0.65264 1.00000
  Se7 Se 0.00000 0.79945 0.79945 1.00000
  Se8 Se 0.79945 0.00000 0.79945 1.00000
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