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Zn7AgAu3

Alexandria ALEX

Alex-ID: agm005997968 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Zn7AgAu3
Alex-ID
agm005997968
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
434.23
ų
Cell a
2.7959
Å
Cell b
14.5178
Å
Cell c
10.7477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn7AgAu3
Zn
14.00 · 63.6%
Ag
2.00 · 9.1%
Au
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1752
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-42.9919
eV
Raw total energy
-42.9919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0750
eV
DOS at Fermi level
7.5793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_405_spg63

Decomposition

ZnAg2 Zn3AgAu2 Zn3Au

Computed at

2023-08-13 01:57:39.321111

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: agm005997968).

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 agm005997968
data_agm005997968
_cell_length_a     2.79594
_cell_length_b     14.51781
_cell_length_c     10.74773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.52578
_cell_volume       434.23353
_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 0.47582 0.95165 0.75000 1.00000
  Zn2 Zn 0.52418 0.04835 0.25000 1.00000
  Zn3 Zn 0.46195 0.92390 0.45094 1.00000
  Zn4 Zn 0.53805 0.07610 0.54906 1.00000
  Zn5 Zn 0.53805 0.07610 0.95094 1.00000
  Zn6 Zn 0.46195 0.92390 0.04906 1.00000
  Zn7 Zn 0.36948 0.73895 0.42765 1.00000
  Zn8 Zn 0.63052 0.26105 0.57235 1.00000
  Zn9 Zn 0.27181 0.54362 0.42013 1.00000
  Zn10 Zn 0.72819 0.45638 0.57987 1.00000
  Zn11 Zn 0.72819 0.45638 0.92013 1.00000
  Zn12 Zn 0.27181 0.54362 0.07987 1.00000
  Zn13 Zn 0.36948 0.73895 0.07235 1.00000
  Zn14 Zn 0.63052 0.26105 0.92765 1.00000
  Ag1 Ag 0.93135 0.86270 0.25000 1.00000
  Ag2 Ag 0.06865 0.13730 0.75000 1.00000
  Au1 Au 0.09345 0.18690 0.38277 1.00000
  Au2 Au 0.90655 0.81310 0.61723 1.00000
  Au3 Au 0.17997 0.35994 0.75000 1.00000
  Au4 Au 0.82003 0.64006 0.25000 1.00000
  Au5 Au 0.09345 0.18690 0.11723 1.00000
  Au6 Au 0.90655 0.81310 0.88277 1.00000
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