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Cu5Sb4

Alexandria ALEX

Alex-ID: agm005502157 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu5Sb4
Alex-ID
agm005502157
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
168.94
ų
Cell a
6.7611
Å
Cell b
6.7611
Å
Cell c
6.7611
Å
α angle
95.18
°
β angle
95.18
°
γ angle
145.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Sb4
Cu
5.00 · 55.6%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1656
eV/atom
Formation energy
0.1656
eV/atom
Corrected total energy
-35.7993
eV
Raw total energy
-35.7993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_62_spg139

Decomposition

Sb Cu

Computed at

2023-03-19 12:57:50.817780

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: agm005502157).

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 agm005502157
data_agm005502157
_cell_length_a     6.76110
_cell_length_b     6.76110
_cell_length_c     6.76110
_cell_angle_alpha  95.17787
_cell_angle_beta   95.17787
_cell_angle_gamma  145.03520
_cell_volume       168.93629
_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
  Cu2 Cu 0.64351 0.35649 0.00000 1.00000
  Cu3 Cu 0.35649 0.64351 0.00000 1.00000
  Cu4 Cu 0.35649 0.35649 0.71298 1.00000
  Cu5 Cu 0.64351 0.64351 0.28702 1.00000
  Sb1 Sb 0.70715 0.00000 0.70715 1.00000
  Sb2 Sb 0.29285 0.00000 0.29285 1.00000
  Sb3 Sb 0.00000 0.29285 0.29285 1.00000
  Sb4 Sb 0.00000 0.70715 0.70715 1.00000
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