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GaCu3Au5

Alexandria ALEX

Alex-ID: agm003563790 · Space group: C2/m (#12)

Basic Information

Formula
GaCu3Au5
Alex-ID
agm003563790
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.77
ų
Cell a
5.8154
Å
Cell b
5.8154
Å
Cell c
9.7506
Å
α angle
85.46
°
β angle
85.46
°
γ angle
83.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu3Au5
Ga
2.00 · 11.1%
Cu
6.00 · 33.3%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
0.1360
eV/atom
Corrected total energy
-61.3437
eV
Raw total energy
-61.3437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
6.0417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_189_spg12

Decomposition

Cu2Au5 GaAu2 Cu

Computed at

2022-03-24 20:47:16.264378

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: agm003563790).

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 agm003563790
data_agm003563790
_cell_length_a     5.81539
_cell_length_b     5.81539
_cell_length_c     9.75060
_cell_angle_alpha  85.46446
_cell_angle_beta   85.46446
_cell_angle_gamma  83.47551
_cell_volume       325.77301
_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 0.02920 0.02920 0.74611 1.00000
  Ga2 Ga 0.97080 0.97080 0.25389 1.00000
  Cu1 Cu 0.74631 0.74631 0.87377 1.00000
  Cu2 Cu 0.73172 0.73172 0.45050 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Cu5 Cu 0.25369 0.25369 0.12623 1.00000
  Cu6 Cu 0.26828 0.26828 0.54950 1.00000
  Au1 Au 0.97988 0.39677 0.34196 1.00000
  Au2 Au 0.32095 0.67905 0.00000 1.00000
  Au3 Au 0.72497 0.72497 0.14099 1.00000
  Au4 Au 0.46481 0.46481 0.32971 1.00000
  Au5 Au 0.53519 0.53519 0.67029 1.00000
  Au6 Au 0.27503 0.27503 0.85901 1.00000
  Au7 Au 0.39677 0.97988 0.34196 1.00000
  Au8 Au 0.67905 0.32095 0.00000 1.00000
  Au9 Au 0.02012 0.60323 0.65804 1.00000
  Au10 Au 0.60323 0.02012 0.65804 1.00000
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