Navigation

HEAS Data Platform · Materials Science Database

Zn2GaAu6

Alexandria ALEX

Alex-ID: agm005667553 · Space group: C2/c (#15)

Basic Information

Formula
Zn2GaAu6
Alex-ID
agm005667553
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
314.34
ų
Cell a
4.5336
Å
Cell b
8.8569
Å
Cell c
8.8569
Å
α angle
63.53
°
β angle
82.27
°
γ angle
82.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GaAu6
Zn
4.00 · 22.2%
Ga
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.1415
eV/atom
Corrected total energy
-53.0471
eV
Raw total energy
-53.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1768_spg15

Decomposition

Zn2Au3 ZnAu3 GaAu2

Computed at

2023-07-12 23:47:18.326823

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: agm005667553).

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 agm005667553
data_agm005667553
_cell_length_a     4.53358
_cell_length_b     8.85686
_cell_length_c     8.85686
_cell_angle_alpha  63.53043
_cell_angle_beta   82.26648
_cell_angle_gamma  82.26648
_cell_volume       314.33899
_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 0.41951 0.52219 0.81934 1.00000
  Zn2 Zn 0.08049 0.18066 0.47781 1.00000
  Zn3 Zn 0.58049 0.47781 0.18066 1.00000
  Zn4 Zn 0.91951 0.81934 0.52219 1.00000
  Ga1 Ga 0.25000 0.15743 0.84257 1.00000
  Ga2 Ga 0.75000 0.84257 0.15743 1.00000
  Au1 Au 0.46701 0.67552 0.46665 1.00000
  Au2 Au 0.03299 0.53335 0.32448 1.00000
  Au3 Au 0.53299 0.32448 0.53335 1.00000
  Au4 Au 0.96701 0.46665 0.67552 1.00000
  Au5 Au 0.63088 0.12303 0.34262 1.00000
  Au6 Au 0.86912 0.65738 0.87697 1.00000
  Au7 Au 0.36912 0.87697 0.65738 1.00000
  Au8 Au 0.13088 0.34262 0.12303 1.00000
  Au9 Au 0.29835 0.79118 0.01157 1.00000
  Au10 Au 0.20165 0.98843 0.20882 1.00000
  Au11 Au 0.70165 0.20882 0.98843 1.00000
  Au12 Au 0.79835 0.01157 0.79118 1.00000
Get direct link