Navigation

HEAS Data Platform · Materials Science Database

Cu2SiCl2

Alexandria ALEX

Alex-ID: agm003019451 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cu2SiCl2
Alex-ID
agm003019451
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
204.62
ų
Cell a
6.6714
Å
Cell b
6.6714
Å
Cell c
4.5974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SiCl2
Si
2.00 · 20.0%
Cu
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.7619
eV/atom
Formation energy
-0.1123
eV/atom
Corrected total energy
-33.6241
eV
Raw total energy
-33.6241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2798
eV
DOS at Fermi level
5.5471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_124_spg127

Decomposition

Cu SiCl4 Cu15Si4

Computed at

2016-12-05 11:34:45

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: agm003019451).

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 agm003019451
data_agm003019451
_cell_length_a     6.67141
_cell_length_b     6.67141
_cell_length_c     4.59741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.62007
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.21789 0.71789 0.00000 1.00000
  Cu2 Cu 0.71789 0.78211 0.00000 1.00000
  Cu3 Cu 0.78211 0.28211 0.00000 1.00000
  Cu4 Cu 0.28211 0.21789 0.00000 1.00000
  Cl1 Cl 0.19693 0.69693 0.50000 1.00000
  Cl2 Cl 0.69693 0.80307 0.50000 1.00000
  Cl3 Cl 0.80307 0.30307 0.50000 1.00000
  Cl4 Cl 0.30307 0.19693 0.50000 1.00000
Get direct link