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Cu5Si4

Alexandria ALEX

Alex-ID: agm005504489 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu5Si4
Alex-ID
agm005504489
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.07
ų
Cell a
5.8257
Å
Cell b
5.8257
Å
Cell c
5.8257
Å
α angle
96.08
°
β angle
96.08
°
γ angle
142.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Si4
Cu
5.00 · 55.6%
Si
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1837
eV/atom
Formation energy
0.1646
eV/atom
Corrected total energy
-41.0106
eV
Raw total energy
-41.0106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

Cu15Si4 Si

Computed at

2023-03-19 15:23:54.448043

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: agm005504489).

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 agm005504489
data_agm005504489
_cell_length_a     5.82574
_cell_length_b     5.82574
_cell_length_c     5.82574
_cell_angle_alpha  96.08053
_cell_angle_beta   96.08053
_cell_angle_gamma  142.01273
_cell_volume       115.06908
_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 0.66770 0.33230 0.00000 1.00000
  Cu3 Cu 0.33230 0.66770 0.00000 1.00000
  Cu4 Cu 0.33230 0.33230 0.66461 1.00000
  Cu5 Cu 0.66770 0.66770 0.33539 1.00000
  Si1 Si 0.67577 0.00000 0.67577 1.00000
  Si2 Si 0.32423 0.00000 0.32423 1.00000
  Si3 Si 0.00000 0.32423 0.32423 1.00000
  Si4 Si 0.00000 0.67577 0.67577 1.00000
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