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Zn2Cu6Si

Alexandria ALEX

Alex-ID: agm005666948 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Cu6Si
Alex-ID
agm005666948
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.96
ų
Cell a
3.5538
Å
Cell b
9.5907
Å
Cell c
5.9017
Å
α angle
35.94
°
β angle
72.48
°
γ angle
79.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cu6Si
Zn
2.00 · 22.2%
Cu
6.00 · 66.7%
Si
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.0135
eV/atom
Corrected total energy
-33.0609
eV
Raw total energy
-33.0609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0950
eV
DOS at Fermi level
3.1990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

Cu15Si4 Zn8Cu5 Cu

Computed at

2023-07-12 23:03:49.503273

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: agm005666948).

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 agm005666948
data_agm005666948
_cell_length_a     3.55383
_cell_length_b     9.59069
_cell_length_c     5.90167
_cell_angle_alpha  35.93544
_cell_angle_beta   72.47712
_cell_angle_gamma  79.32283
_cell_volume       111.95522
_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
  Zn1 Zn 0.38178 0.82875 0.40768 1.00000
  Zn2 Zn 0.61822 0.17125 0.59232 1.00000
  Cu1 Cu 0.16035 0.50246 0.17685 1.00000
  Cu2 Cu 0.83965 0.49754 0.82315 1.00000
  Cu3 Cu 0.72004 0.83040 0.72953 1.00000
  Cu4 Cu 0.94608 0.16827 0.93957 1.00000
  Cu5 Cu 0.05392 0.83173 0.06043 1.00000
  Cu6 Cu 0.27996 0.16960 0.27047 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
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