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Cu6GeAu12

Alexandria ALEX

Alex-ID: agm006118907 · Space group: R-3 (#148)

Basic Information

Formula
Cu6GeAu12
Alex-ID
agm006118907
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
311.29
ų
Cell a
6.9711
Å
Cell b
7.5473
Å
Cell c
7.5473
Å
α angle
69.03
°
β angle
72.07
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6GeAu12
Cu
6.00 · 31.6%
Ge
1.00 · 5.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-68.3281
eV
Raw total energy
-68.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.2784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_76_spg148

Decomposition

Cu2Au5 Cu Ge

Computed at

2023-08-25 17:26:54.657384

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: agm006118907).

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 agm006118907
data_agm006118907
_cell_length_a     6.97111
_cell_length_b     7.54728
_cell_length_c     7.54728
_cell_angle_alpha  69.03429
_cell_angle_beta   72.06811
_cell_angle_gamma  107.93189
_cell_volume       311.28652
_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
  Cu1 Cu 0.42058 0.46755 0.21763 1.00000
  Cu2 Cu 0.04696 0.68517 0.53245 1.00000
  Cu3 Cu 0.36179 0.78237 0.68517 1.00000
  Cu4 Cu 0.57942 0.53245 0.78237 1.00000
  Cu5 Cu 0.95304 0.31483 0.46755 1.00000
  Cu6 Cu 0.63821 0.21763 0.31483 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.52259 0.85712 0.27433 1.00000
  Au2 Au 0.66547 0.86855 0.85712 1.00000
  Au3 Au 0.79692 0.27433 0.86855 1.00000
  Au4 Au 0.47741 0.14288 0.72567 1.00000
  Au5 Au 0.33453 0.13145 0.14288 1.00000
  Au6 Au 0.20308 0.72567 0.13145 1.00000
  Au7 Au 0.26590 0.43252 0.62106 1.00000
  Au8 Au 0.11304 0.37894 0.05358 1.00000
  Au9 Au 0.16662 0.05358 0.56748 1.00000
  Au10 Au 0.73410 0.56748 0.37894 1.00000
  Au11 Au 0.88696 0.62106 0.94642 1.00000
  Au12 Au 0.83338 0.94642 0.43252 1.00000
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