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Zr3Au5

Alexandria ALEX

Alex-ID: agm005521079 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Zr3Au5
Alex-ID
agm005521079
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
336.15
ų
Cell a
8.2478
Å
Cell b
8.2477
Å
Cell c
5.7061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Au5
Au
10.00 · 62.5%
Zr
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
-0.3642
eV/atom
Corrected total energy
-89.8904
eV
Raw total energy
-89.8904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_269_spg6

Decomposition

Zr3Au4 ZrAu2

Computed at

2023-07-31 20:42:09

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: agm005521079).

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 agm005521079
data_agm005521079
_cell_length_a     8.24784
_cell_length_b     8.24773
_cell_length_c     5.70607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  59.99838
_cell_volume       336.15200
_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
  Au1 Au 0.64673 0.35327 0.25000 1.00000
  Au2 Au 0.35329 0.64672 0.75000 1.00000
  Au3 Au 0.35329 0.99999 0.25000 1.00000
  Au4 Au 0.00000 0.35329 0.75000 1.00000
  Au5 Au 0.66667 0.66666 1.00000 1.00000
  Au6 Au 0.66667 0.66666 0.50000 1.00000
  Au7 Au 0.33334 0.33333 0.00000 1.00000
  Au8 Au 0.33334 0.33333 0.50000 1.00000
  Au9 Au 0.64672 1.00000 0.75000 1.00000
  Au10 Au 0.00001 0.64672 0.25000 1.00000
  Zr1 Zr 0.69708 0.30292 0.75000 1.00000
  Zr2 Zr 0.30293 0.69707 0.25000 1.00000
  Zr3 Zr 0.30293 0.00000 0.75000 1.00000
  Zr4 Zr 0.00001 0.30293 0.25000 1.00000
  Zr5 Zr 0.69708 0.99999 0.25000 1.00000
  Zr6 Zr 1.00000 0.69708 0.75000 1.00000
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