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Zn2NiAu

Alexandria ALEX

Alex-ID: agm005636745 · Space group: Cmcm (#63)

Basic Information

Formula
Zn2NiAu
Alex-ID
agm005636745
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
115.36
ų
Cell a
2.7523
Å
Cell b
4.2284
Å
Cell c
10.0108
Å
α angle
90.00
°
β angle
98.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2NiAu
Zn
4.00 · 50.0%
Ni
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-24.6927
eV
Raw total energy
-24.6927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.5762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3898_spg63

Decomposition

ZnNi ZnAu

Computed at

2023-07-13 02:16:33.611644

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: agm005636745).

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 agm005636745
data_agm005636745
_cell_length_a     2.75232
_cell_length_b     4.22837
_cell_length_c     10.01078
_cell_angle_alpha  89.99931
_cell_angle_beta   98.03195
_cell_angle_gamma  89.99982
_cell_volume       115.36055
_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 0.84695 0.74990 0.70126 1.00000
  Zn2 Zn 0.15305 0.25008 0.29874 1.00000
  Zn3 Zn 0.06554 0.75009 0.12968 1.00000
  Zn4 Zn 0.93446 0.24990 0.87032 1.00000
  Ni1 Ni 0.54292 0.25007 0.08390 1.00000
  Ni2 Ni 0.45708 0.74991 0.91610 1.00000
  Au1 Au 0.29011 0.24993 0.59016 1.00000
  Au2 Au 0.70989 0.75005 0.40984 1.00000
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