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Zn4AgAu2

Alexandria ALEX

Alex-ID: agm089502012 · Space group: C2/m (#12)

Basic Information

Formula
Zn4AgAu2
Alex-ID
agm089502012
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.30
ų
Cell a
4.7801
Å
Cell b
4.7801
Å
Cell c
6.5661
Å
α angle
79.53
°
β angle
100.47
°
γ angle
130.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4AgAu2
Zn
4.00 · 57.1%
Ag
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-15.5116
eV
Raw total energy
-15.5116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_415_spg12

Decomposition

ZnAg2 Zn3AgAu2 Zn3Au

Computed at

2025-04-19 22:55:55

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: agm089502012).

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 agm089502012
data_agm089502012
_cell_length_a     4.78011
_cell_length_b     4.78011
_cell_length_c     6.56612
_cell_angle_alpha  79.52536
_cell_angle_beta   100.47464
_cell_angle_gamma  130.18131
_cell_volume       112.29931
_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 0.20581 0.79419 0.64524 1.00000
  Zn2 Zn 0.79419 0.20581 0.35476 1.00000
  Zn3 Zn 0.63517 0.36483 0.92914 1.00000
  Zn4 Zn 0.36483 0.63517 0.07086 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.09231 0.90769 0.21495 1.00000
  Au2 Au 0.90769 0.09231 0.78505 1.00000
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