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Cu2Sb

Alexandria ALEX

Alex-ID: agm005454969 · Space group: Cmcm (#63)

Basic Information

Formula
Cu2Sb
Alex-ID
agm005454969
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
106.62
ų
Cell a
7.2328
Å
Cell b
7.2328
Å
Cell c
3.8944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.44
°

Composition

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

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
0.1555
eV/atom
Corrected total energy
-23.9516
eV
Raw total energy
-23.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.2011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_40_spg65

Decomposition

Sb Cu

Computed at

2023-03-22 18:36:54.921585

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: agm005454969).

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 agm005454969
data_agm005454969
_cell_length_a     7.23279
_cell_length_b     7.23279
_cell_length_c     3.89438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.44243
_cell_volume       106.62167
_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 0.75140 0.24860 0.75000 1.00000
  Cu2 Cu 0.36648 0.63352 0.75000 1.00000
  Cu3 Cu 0.24860 0.75140 0.25000 1.00000
  Cu4 Cu 0.63352 0.36648 0.25000 1.00000
  Sb1 Sb 0.10563 0.89437 0.75000 1.00000
  Sb2 Sb 0.89437 0.10563 0.25000 1.00000
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