Navigation

HEAS Data Platform · Materials Science Database

Cu2Si3

Alexandria ALEX

Alex-ID: agm005407986 · Space group: R-3m (#166)

Basic Information

Formula
Cu2Si3
Alex-ID
agm005407986
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
68.12
ų
Cell a
9.3726
Å
Cell b
9.3726
Å
Cell c
9.3726
Å
α angle
17.93
°
β angle
17.93
°
γ angle
17.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Si3
Cu
2.00 · 40.0%
Si
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2340
eV/atom
Formation energy
0.2203
eV/atom
Corrected total energy
-23.4876
eV
Raw total energy
-23.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_656_spg166

Decomposition

Cu15Si4 Si

Computed at

2023-03-17 21:18:32.617006

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: agm005407986).

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 agm005407986
data_agm005407986
_cell_length_a     9.37257
_cell_length_b     9.37257
_cell_length_c     9.37257
_cell_angle_alpha  17.92934
_cell_angle_beta   17.92934
_cell_angle_gamma  17.92934
_cell_volume       68.12343
_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 0.40185 0.40185 0.40185 1.00000
  Cu2 Cu 0.59815 0.59815 0.59815 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.80060 0.80060 0.80060 1.00000
  Si3 Si 0.19940 0.19940 0.19940 1.00000
Get direct link