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Cu2Sb

Alexandria ALEX

Alex-ID: agm005454934 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Sb
Alex-ID
agm005454934
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.19
ų
Cell a
5.6307
Å
Cell b
5.6307
Å
Cell c
6.6437
Å
α angle
66.63
°
β angle
66.63
°
γ angle
31.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Sb
Cu
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.1870
eV/atom
Corrected total energy
-23.7625
eV
Raw total energy
-23.7625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1976
eV
DOS at Fermi level
2.4226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2533_spg12

Decomposition

Sb Cu

Computed at

2023-03-20 16:52:54.436276

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: agm005454934).

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 agm005454934
data_agm005454934
_cell_length_a     5.63074
_cell_length_b     5.63074
_cell_length_c     6.64374
_cell_angle_alpha  66.63061
_cell_angle_beta   66.63061
_cell_angle_gamma  31.82669
_cell_volume       101.19275
_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 0.04699 0.04699 0.73066 1.00000
  Cu2 Cu 0.37776 0.37776 0.02677 1.00000
  Cu3 Cu 0.62224 0.62224 0.97323 1.00000
  Cu4 Cu 0.95301 0.95301 0.26934 1.00000
  Sb1 Sb 0.67206 0.67206 0.33385 1.00000
  Sb2 Sb 0.32794 0.32794 0.66615 1.00000
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