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Ga2(CuAu)5

Alexandria ALEX

Alex-ID: agm003374022 · Space group: C2/m (#12)

Basic Information

Formula
Ga2(CuAu)5
Alex-ID
agm003374022
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.65
ų
Cell a
4.3950
Å
Cell b
6.7857
Å
Cell c
7.7361
Å
α angle
121.20
°
β angle
90.00
°
γ angle
108.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2(CuAu)5
Ga
2.00 · 16.7%
Cu
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.0247
eV/atom
Corrected total energy
-43.5421
eV
Raw total energy
-43.5421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
3.1957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Cu2Au5 GaAu2 Cu

Computed at

2022-02-08 16:37:02.484270

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: agm003374022).

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 agm003374022
data_agm003374022
_cell_length_a     4.39504
_cell_length_b     6.78574
_cell_length_c     7.73613
_cell_angle_alpha  121.20491
_cell_angle_beta   90.00000
_cell_angle_gamma  108.89555
_cell_volume       182.64690
_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 0.15624 0.31247 0.78403 1.00000
  Ga2 Ga 0.84376 0.68753 0.21597 1.00000
  Cu1 Cu 0.07094 0.14188 0.37921 1.00000
  Cu2 Cu 0.76399 0.52798 0.77999 1.00000
  Cu3 Cu 0.23601 0.47202 0.22001 1.00000
  Cu4 Cu 0.92906 0.85812 0.62079 1.00000
  Cu5 Cu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.59950 0.19900 0.93240 1.00000
  Au3 Au 0.67983 0.35967 0.35810 1.00000
  Au4 Au 0.32017 0.64033 0.64190 1.00000
  Au5 Au 0.40050 0.80100 0.06760 1.00000
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