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CuSe

Alexandria ALEX

Alex-ID: agm077242548 · Space group: Cm (#8)

Basic Information

Formula
CuSe
Alex-ID
agm077242548
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
242.21
ų
Cell a
4.0203
Å
Cell b
4.0203
Å
Cell c
17.6009
Å
α angle
82.76
°
β angle
97.24
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSe
Cu
6.00 · 50.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.1056
eV/atom
Corrected total energy
-47.1707
eV
Raw total energy
-47.1707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0625
eV
DOS at Fermi level
4.0714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3467_spg164

Decomposition

CuSe

Computed at

2025-03-11 04:16:59

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: agm077242548).

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 agm077242548
data_agm077242548
_cell_length_a     4.02028
_cell_length_b     4.02028
_cell_length_c     17.60092
_cell_angle_alpha  82.75714
_cell_angle_beta   97.24286
_cell_angle_gamma  120.62283
_cell_volume       242.21261
_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 0.98933 0.01067 0.02546 1.00000
  Cu2 Cu 0.19006 0.80994 0.30326 1.00000
  Cu3 Cu 0.13675 0.86325 0.63354 1.00000
  Cu4 Cu 0.57660 0.42340 0.53115 1.00000
  Cu5 Cu 0.56646 0.43354 0.80712 1.00000
  Cu6 Cu 0.68897 0.31103 0.19813 1.00000
  Se1 Se 0.30538 0.69462 0.98662 1.00000
  Se2 Se 0.86663 0.13337 0.34494 1.00000
  Se3 Se 0.48302 0.51698 0.66768 1.00000
  Se4 Se 0.89432 0.10568 0.48984 1.00000
  Se5 Se 0.24828 0.75172 0.84683 1.00000
  Se6 Se 0.01031 0.98969 0.16544 1.00000
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