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Zr3Zn2Au

Alexandria ALEX

Alex-ID: agm036228341 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3Zn2Au
Alex-ID
agm036228341
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
115.85
ų
Cell a
7.5304
Å
Cell b
7.5304
Å
Cell c
3.4023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Zn2Au
Zr
3.00 · 50.0%
Zn
2.00 · 33.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.3142
eV/atom
Corrected total energy
-33.3636
eV
Raw total energy
-33.3636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

ZrZn ZrAu

Computed at

2025-04-13 18:10:27

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: agm036228341).

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 agm036228341
data_agm036228341
_cell_length_a     7.53044
_cell_length_b     7.53044
_cell_length_c     3.40226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09770
_cell_volume       115.84725
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.67047 0.32953 0.00000 1.00000
  Zr3 Zr 0.32953 0.67047 0.00000 1.00000
  Zn1 Zn 0.16593 0.83407 0.50000 1.00000
  Zn2 Zn 0.83407 0.16593 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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