Navigation

HEAS Data Platform · Materials Science Database

Zn12Cu6Ge

Alexandria ALEX

Alex-ID: agm006118904 · Space group: R-3 (#148)

Basic Information

Formula
Zn12Cu6Ge
Alex-ID
agm006118904
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
264.64
ų
Cell a
6.6848
Å
Cell b
7.1189
Å
Cell c
7.1189
Å
α angle
69.33
°
β angle
71.76
°
γ angle
108.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn12Cu6Ge
Zn
12.00 · 63.2%
Cu
6.00 · 31.6%
Ge
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
0.0233
eV/atom
Corrected total energy
-44.4723
eV
Raw total energy
-44.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_76_spg148

Decomposition

Zn35Cu17 Zn8Cu5 Ge

Computed at

2023-08-25 17:27:03.579957

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: agm006118904).

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 agm006118904
data_agm006118904
_cell_length_a     6.68478
_cell_length_b     7.11889
_cell_length_c     7.11889
_cell_angle_alpha  69.32662
_cell_angle_beta   71.75948
_cell_angle_gamma  108.24052
_cell_volume       264.64422
_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 0.51648 0.84738 0.27133 1.00000
  Zn2 Zn 0.66910 0.88130 0.84738 1.00000
  Zn3 Zn 0.78780 0.27133 0.88130 1.00000
  Zn4 Zn 0.48352 0.15262 0.72867 1.00000
  Zn5 Zn 0.33090 0.11870 0.15262 1.00000
  Zn6 Zn 0.21220 0.72867 0.11870 1.00000
  Zn7 Zn 0.26316 0.43411 0.62031 1.00000
  Zn8 Zn 0.11653 0.37969 0.05442 1.00000
  Zn9 Zn 0.17095 0.05442 0.56589 1.00000
  Zn10 Zn 0.73684 0.56589 0.37969 1.00000
  Zn11 Zn 0.88347 0.62031 0.94558 1.00000
  Zn12 Zn 0.82905 0.94558 0.43411 1.00000
  Cu1 Cu 0.42656 0.47376 0.21325 1.00000
  Cu2 Cu 0.04720 0.68701 0.52624 1.00000
  Cu3 Cu 0.36019 0.78675 0.68701 1.00000
  Cu4 Cu 0.57344 0.52624 0.78675 1.00000
  Cu5 Cu 0.95280 0.31299 0.47376 1.00000
  Cu6 Cu 0.63981 0.21325 0.31299 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Get direct link