Navigation

HEAS Data Platform · Materials Science Database

Zn2Ag4Au5

Alexandria ALEX

Alex-ID: agm003361663 · Space group: P2/m (#10)

Basic Information

Formula
Zn2Ag4Au5
Alex-ID
agm003361663
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
194.14
ų
Cell a
2.9318
Å
Cell b
7.1153
Å
Cell c
9.3216
Å
α angle
93.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ag4Au5
Zn
2.00 · 18.2%
Ag
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.0513
eV/atom
Corrected total energy
-30.9126
eV
Raw total energy
-30.9126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Ag7Au2 ZnAgAu ZnAg2Au3

Computed at

2022-02-05 19:51:00.696490

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: agm003361663).

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 agm003361663
data_agm003361663
_cell_length_a     2.93179
_cell_length_b     7.11530
_cell_length_c     9.32161
_cell_angle_alpha  93.24962
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.14148
_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 0.06167 0.63432 1.00000
  Zn2 Zn 0.00000 0.93833 0.36568 1.00000
  Ag1 Ag 0.50000 0.72421 0.55684 1.00000
  Ag2 Ag 0.50000 0.16334 0.89263 1.00000
  Ag3 Ag 0.50000 0.27579 0.44316 1.00000
  Ag4 Ag 0.50000 0.83666 0.10737 1.00000
  Au1 Au 0.00000 0.57486 0.30119 1.00000
  Au2 Au 0.00000 0.18892 0.17132 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.81108 0.82868 1.00000
  Au5 Au 0.00000 0.42514 0.69881 1.00000
Get direct link