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ZrNiAu

Alexandria ALEX

Alex-ID: agm068974652 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ZrNiAu
Alex-ID
agm068974652
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.78
ų
Cell a
5.1057
Å
Cell b
5.1057
Å
Cell c
6.8934
Å
α angle
61.52
°
β angle
118.48
°
γ angle
138.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiAu
Zr
2.00 · 33.3%
Ni
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.4753
eV/atom
Corrected total energy
-38.0704
eV
Raw total energy
-38.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
3.1888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_616_spg12

Decomposition

Zr2Ni2Au ZrAu2 ZrNi3

Computed at

2025-04-13 23:40:40

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: agm068974652).

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 agm068974652
data_agm068974652
_cell_length_a     5.10570
_cell_length_b     5.10570
_cell_length_c     6.89336
_cell_angle_alpha  61.51923
_cell_angle_beta   118.48077
_cell_angle_gamma  138.31524
_cell_volume       102.77672
_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 0.55937 0.44063 0.81377 1.00000
  Zr2 Zr 0.44063 0.55937 0.18623 1.00000
  Ni1 Ni 0.13692 0.86308 0.14597 1.00000
  Ni2 Ni 0.86308 0.13692 0.85403 1.00000
  Au1 Au 0.16834 0.83166 0.57628 1.00000
  Au2 Au 0.83166 0.16834 0.42372 1.00000
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