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Zn6CdAu4

Alexandria ALEX

Alex-ID: agm003661579 · Space group: P-6m2 (#187)

Basic Information

Formula
Zn6CdAu4
Alex-ID
agm003661579
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
201.63
ų
Cell a
4.0431
Å
Cell b
7.5884
Å
Cell c
7.5884
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn6CdAu4
Zn
6.00 · 54.5%
Cd
1.00 · 9.1%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.0997
eV/atom
Corrected total energy
-22.7988
eV
Raw total energy
-22.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.1697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Zn(CdAu)2 Zn2Au ZnAu

Computed at

2022-04-28 09:37:10.807722

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: agm003661579).

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 agm003661579
data_agm003661579
_cell_length_a     4.04314
_cell_length_b     7.58844
_cell_length_c     7.58844
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.62944
_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 0.00000 0.53728 0.07456 1.00000
  Zn2 Zn 0.50000 0.59635 0.79818 1.00000
  Zn3 Zn 0.00000 0.53728 0.46272 1.00000
  Zn4 Zn 0.00000 0.92544 0.46272 1.00000
  Zn5 Zn 0.50000 0.20182 0.79818 1.00000
  Zn6 Zn 0.50000 0.20182 0.40365 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.81025 0.62050 1.00000
  Au2 Au 0.50000 0.37950 0.18975 1.00000
  Au3 Au 0.50000 0.81025 0.18975 1.00000
  Au4 Au 0.00000 0.33333 0.66667 1.00000
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