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ZnAgAu4

Alexandria ALEX

Alex-ID: agm070135461 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
ZnAgAu4
Alex-ID
agm070135461
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
104.92
ų
Cell a
6.3227
Å
Cell b
6.3227
Å
Cell c
4.2852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnAgAu4
Zn
1.00 · 16.7%
Ag
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.0769
eV/atom
Corrected total energy
-17.7006
eV
Raw total energy
-17.7006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

Zn2Au3 ZnAg2Au3 AgAu6

Computed at

2025-04-16 05:50:04

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: agm070135461).

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 agm070135461
data_agm070135461
_cell_length_a     6.32273
_cell_length_b     6.32273
_cell_length_c     4.28516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.23297
_cell_volume       104.91771
_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 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.83613 0.16387 0.00000 1.00000
  Au2 Au 0.16387 0.83613 0.00000 1.00000
  Au3 Au 0.34019 0.65981 0.50000 1.00000
  Au4 Au 0.65981 0.34019 0.50000 1.00000
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