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ZnAg5Au4

Alexandria ALEX

Alex-ID: agm006124656 · Space group: P-1 (#2)

Basic Information

Formula
ZnAg5Au4
Alex-ID
agm006124656
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.84
ų
Cell a
5.0275
Å
Cell b
5.9056
Å
Cell c
6.4893
Å
α angle
103.50
°
β angle
104.39
°
γ angle
73.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAg5Au4
Zn
1.00 · 10.0%
Ag
5.00 · 50.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.0637
eV/atom
Corrected total energy
-29.2811
eV
Raw total energy
-29.2811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_427_spg2

Decomposition

Ag7Au2 Ag2Au ZnAg2Au3

Computed at

2023-10-18 10:11:18

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: agm006124656).

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 agm006124656
data_agm006124656
_cell_length_a     5.02747
_cell_length_b     5.90557
_cell_length_c     6.48933
_cell_angle_alpha  103.49548
_cell_angle_beta   104.39403
_cell_angle_gamma  73.09391
_cell_volume       175.83780
_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 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.30084 0.19999 0.60585 1.00000
  Ag2 Ag 0.10545 0.39775 0.19990 1.00000
  Ag3 Ag 0.89455 0.60225 0.80010 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.69916 0.80001 0.39415 1.00000
  Au1 Au 0.69727 0.29646 0.39663 1.00000
  Au2 Au 0.09967 0.90148 0.19588 1.00000
  Au3 Au 0.30273 0.70354 0.60337 1.00000
  Au4 Au 0.90033 0.09852 0.80412 1.00000
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