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ZnCu6Ge

Alexandria ALEX

Alex-ID: agm003762064 · Space group: C2/m (#12)

Basic Information

Formula
ZnCu6Ge
Alex-ID
agm003762064
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.19
ų
Cell a
4.3572
Å
Cell b
4.3572
Å
Cell c
6.7315
Å
α angle
75.34
°
β angle
75.34
°
γ angle
68.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu6Ge
Zn
1.00 · 12.5%
Cu
6.00 · 75.0%
Ge
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
0.1546
eV/atom
Corrected total energy
-29.6180
eV
Raw total energy
-29.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0676
eV
DOS at Fermi level
2.8147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

Zn8Cu5 Cu Ge

Computed at

2022-04-20 00:48:34.346245

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: agm003762064).

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 agm003762064
data_agm003762064
_cell_length_a     4.35716
_cell_length_b     4.35716
_cell_length_c     6.73152
_cell_angle_alpha  75.34104
_cell_angle_beta   75.34104
_cell_angle_gamma  68.48791
_cell_volume       113.18592
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.06329 0.55427 0.30423 1.00000
  Cu2 Cu 0.55427 0.06329 0.30423 1.00000
  Cu3 Cu 0.44573 0.93671 0.69577 1.00000
  Cu4 Cu 0.93671 0.44573 0.69577 1.00000
  Cu5 Cu 0.36272 0.36272 0.92678 1.00000
  Cu6 Cu 0.63728 0.63728 0.07322 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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