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ZnGa2Cu5Au

Alexandria ALEX

Alex-ID: agm005158160 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ZnGa2Cu5Au
Alex-ID
agm005158160
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
255.72
ų
Cell a
3.7624
Å
Cell b
6.8441
Å
Cell c
10.3287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa2Cu5Au
Zn
2.00 · 11.1%
Ga
4.00 · 22.2%
Cu
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.0337
eV/atom
Corrected total energy
-63.4348
eV
Raw total energy
-63.4348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
4.5565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_257_spg36

Decomposition

Ga4Cu9 ZnAu Cu

Computed at

2023-01-20 03:29:06.575938

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: agm005158160).

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 agm005158160
data_agm005158160
_cell_length_a     3.76236
_cell_length_b     6.84406
_cell_length_c     10.32867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.95385
_cell_volume       255.71730
_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 0.75744 0.51487 0.38786 1.00000
  Zn2 Zn 0.24256 0.48513 0.88786 1.00000
  Ga1 Ga 0.00221 0.00442 0.89193 1.00000
  Ga2 Ga 0.18944 0.37889 0.61706 1.00000
  Ga3 Ga 0.99779 0.99558 0.39193 1.00000
  Ga4 Ga 0.81056 0.62111 0.11706 1.00000
  Cu1 Cu 0.41266 0.82532 0.01916 1.00000
  Cu2 Cu 0.80021 0.60042 0.70590 1.00000
  Cu3 Cu 0.61197 0.22394 0.76297 1.00000
  Cu4 Cu 0.41448 0.82896 0.77533 1.00000
  Cu5 Cu 0.99603 0.99206 0.64489 1.00000
  Cu6 Cu 0.58734 0.17468 0.51916 1.00000
  Cu7 Cu 0.19979 0.39958 0.20590 1.00000
  Cu8 Cu 0.38803 0.77606 0.26297 1.00000
  Cu9 Cu 0.58552 0.17104 0.27533 1.00000
  Cu10 Cu 0.00397 0.00794 0.14489 1.00000
  Au1 Au 0.62734 0.25468 0.01888 1.00000
  Au2 Au 0.37266 0.74532 0.51888 1.00000
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