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Zn3Au4

Alexandria ALEX

Alex-ID: agm005488205 · Space group: P6/mmm (#191)

Basic Information

Formula
Zn3Au4
Alex-ID
agm005488205
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
117.35
ų
Cell a
5.0250
Å
Cell b
5.0250
Å
Cell c
5.3665
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Au4
Zn
3.00 · 42.9%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.0502
eV/atom
Corrected total energy
-17.2952
eV
Raw total energy
-17.2952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Zn2Au3 ZnAu

Computed at

2023-03-18 03:00:24.592716

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: agm005488205).

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 agm005488205
data_agm005488205
_cell_length_a     5.02497
_cell_length_b     5.02497
_cell_length_c     5.36651
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.35183
_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 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.25343 1.00000
  Au2 Au 0.00000 0.00000 0.74657 1.00000
  Au3 Au 0.66667 0.33333 0.50000 1.00000
  Au4 Au 0.33333 0.66667 0.50000 1.00000
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