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Zn2Ag3Au2

Alexandria ALEX

Alex-ID: agm010066558 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Ag3Au2
Alex-ID
agm010066558
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.05
ų
Cell a
5.2292
Å
Cell b
5.2292
Å
Cell c
6.7111
Å
α angle
80.19
°
β angle
99.81
°
γ angle
138.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ag3Au2
Zn
2.00 · 28.6%
Ag
3.00 · 42.9%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.0844
eV/atom
Corrected total energy
-18.2557
eV
Raw total energy
-18.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

ZnAgAu Ag

Computed at

2025-06-30 02:00:40

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: agm010066558).

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 agm010066558
data_agm010066558
_cell_length_a     5.22922
_cell_length_b     5.22922
_cell_length_c     6.71109
_cell_angle_alpha  80.19317
_cell_angle_beta   99.80683
_cell_angle_gamma  138.72025
_cell_volume       119.04785
_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 0.43019 0.56981 0.78747 1.00000
  Zn2 Zn 0.56981 0.43019 0.21253 1.00000
  Ag1 Ag 0.72386 0.27614 0.64812 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.27614 0.72386 0.35188 1.00000
  Au1 Au 0.86719 0.13281 0.07037 1.00000
  Au2 Au 0.13281 0.86719 0.92963 1.00000
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