Navigation

HEAS Data Platform · Materials Science Database

Zr3Au

Alexandria ALEX

Alex-ID: agm005490008 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Zr3Au
Alex-ID
agm005490008
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
170.07
ų
Cell a
5.1403
Å
Cell b
5.5261
Å
Cell c
5.9872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Au
Zr
6.00 · 75.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.2331
eV/atom
Corrected total energy
-59.7087
eV
Raw total energy
-59.7087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
8.6660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1043_spg59

Decomposition

Zr3Au

Computed at

2023-03-19 05:13:32.763798

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: agm005490008).

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 agm005490008
data_agm005490008
_cell_length_a     5.14035
_cell_length_b     5.52606
_cell_length_c     5.98719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.07124
_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
  Zr1 Zr 0.50000 0.61955 0.00000 1.00000
  Zr2 Zr 0.00000 0.87172 0.24997 1.00000
  Zr3 Zr 0.50000 0.12828 0.25003 1.00000
  Zr4 Zr 0.00000 0.38045 0.50000 1.00000
  Zr5 Zr 0.00000 0.87172 0.75003 1.00000
  Zr6 Zr 0.50000 0.12828 0.74997 1.00000
  Au1 Au 0.00000 0.35117 0.00000 1.00000
  Au2 Au 0.50000 0.64883 0.50000 1.00000
Get direct link