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CuSi2

Alexandria ALEX

Alex-ID: agm005481400 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CuSi2
Alex-ID
agm005481400
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
82.89
ų
Cell a
11.9582
Å
Cell b
11.9582
Å
Cell c
11.9582
Å
α angle
167.28
°
β angle
167.28
°
γ angle
18.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSi2
Cu
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2949
eV/atom
Formation energy
0.2834
eV/atom
Corrected total energy
-28.3113
eV
Raw total energy
-28.3113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
1.6331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Cu15Si4 Si

Computed at

2023-03-21 22:55:11.107901

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: agm005481400).

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 agm005481400
data_agm005481400
_cell_length_a     11.95819
_cell_length_b     11.95819
_cell_length_c     11.95819
_cell_angle_alpha  167.28044
_cell_angle_beta   167.28044
_cell_angle_gamma  18.02550
_cell_volume       82.89247
_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 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.57762 0.57762 0.00000 1.00000
  Si2 Si 0.17238 0.67238 0.50000 1.00000
  Si3 Si 0.42238 0.42238 0.00000 1.00000
  Si4 Si 0.32762 0.82762 0.50000 1.00000
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