Navigation

HEAS Data Platform · Materials Science Database

Cu2Si

Alexandria ALEX

Alex-ID: agm005458903 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cu2Si
Alex-ID
agm005458903
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
77.42
ų
Cell a
11.8730
Å
Cell b
11.8730
Å
Cell c
11.8730
Å
α angle
167.58
°
β angle
167.58
°
γ angle
17.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Si
Cu
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2306
eV/atom
Formation energy
0.2077
eV/atom
Corrected total energy
-26.2395
eV
Raw total energy
-26.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
1.9255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3241_spg141

Decomposition

Cu15Si4 Si

Computed at

2023-03-21 23:41:20.168262

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: agm005458903).

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 agm005458903
data_agm005458903
_cell_length_a     11.87298
_cell_length_b     11.87298
_cell_length_c     11.87298
_cell_angle_alpha  167.57952
_cell_angle_beta   167.57952
_cell_angle_gamma  17.59995
_cell_volume       77.42237
_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 0.57820 0.57820 0.00000 1.00000
  Cu2 Cu 0.17180 0.67180 0.50000 1.00000
  Cu3 Cu 0.42180 0.42180 0.00000 1.00000
  Cu4 Cu 0.32820 0.82820 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
Get direct link