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Ga2CuAu6

Alexandria ALEX

Alex-ID: agm005643945 · Space group: C2/m (#12)

Basic Information

Formula
Ga2CuAu6
Alex-ID
agm005643945
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.60
ų
Cell a
3.9595
Å
Cell b
6.4247
Å
Cell c
6.7426
Å
α angle
81.15
°
β angle
72.93
°
γ angle
72.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2CuAu6
Ga
2.00 · 22.2%
Cu
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-30.5846
eV
Raw total energy
-30.5846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_944_spg12

Decomposition

Cu2Au5 GaAu2 Cu

Computed at

2023-07-07 00:06:14.302071

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: agm005643945).

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 agm005643945
data_agm005643945
_cell_length_a     3.95945
_cell_length_b     6.42470
_cell_length_c     6.74260
_cell_angle_alpha  81.14971
_cell_angle_beta   72.92548
_cell_angle_gamma  72.05265
_cell_volume       155.60287
_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
  Ga1 Ga 0.36697 0.47138 0.79467 1.00000
  Ga2 Ga 0.63303 0.52862 0.20533 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.01107 0.15411 0.82376 1.00000
  Au2 Au 0.30623 0.23404 0.15350 1.00000
  Au3 Au 0.69377 0.76596 0.84650 1.00000
  Au4 Au 0.33479 0.82237 0.50806 1.00000
  Au5 Au 0.66521 0.17763 0.49194 1.00000
  Au6 Au 0.98894 0.84589 0.17624 1.00000
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