Navigation

HEAS Data Platform · Materials Science Database

Zn3Cu8Si

Alexandria ALEX

Alex-ID: agm005969910 · Space group: P1 (#1)

Basic Information

Formula
Zn3Cu8Si
Alex-ID
agm005969910
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.28
ų
Cell a
7.3676
Å
Cell b
5.8300
Å
Cell c
5.2209
Å
α angle
47.63
°
β angle
90.35
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Cu8Si
Zn
3.00 · 25.0%
Cu
8.00 · 66.7%
Si
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-42.7133
eV
Raw total energy
-42.7133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0767
eV
DOS at Fermi level
3.2300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_326_spg2

Decomposition

Cu15Si4 Zn8Cu5 Cu

Computed at

2023-09-12 14:25:52

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: agm005969910).

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 agm005969910
data_agm005969910
_cell_length_a     7.36765
_cell_length_b     5.83003
_cell_length_c     5.22086
_cell_angle_alpha  47.63384
_cell_angle_beta   90.34549
_cell_angle_gamma  108.37567
_cell_volume       150.27566
_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 0.79333 0.50255 0.79429 1.00000
  Zn2 Zn 0.29611 0.52070 0.27140 1.00000
  Zn3 Zn 0.45491 0.15393 0.30147 1.00000
  Cu1 Cu 0.12360 0.84852 0.78257 1.00000
  Cu2 Cu 0.62952 0.83003 0.29236 1.00000
  Cu3 Cu 0.96077 0.17421 0.28504 1.00000
  Cu4 Cu 0.45951 0.17381 0.78698 1.00000
  Cu5 Cu 0.62954 0.83375 0.79278 1.00000
  Cu6 Cu 0.79480 0.49033 0.30387 1.00000
  Cu7 Cu 0.28480 0.49456 0.78998 1.00000
  Cu8 Cu 0.12069 0.83309 0.29143 1.00000
  Si1 Si 0.95258 0.14452 0.80797 1.00000
Get direct link