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Ni2Au

Alexandria ALEX

Alex-ID: agm005459423 · Space group: C2/m (#12)

Basic Information

Formula
Ni2Au
Alex-ID
agm005459423
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.25
ų
Cell a
5.2072
Å
Cell b
5.2072
Å
Cell c
5.9948
Å
α angle
73.57
°
β angle
73.57
°
γ angle
31.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2Au
Ni
4.00 · 66.7%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
0.1228
eV/atom
Corrected total energy
-28.9534
eV
Raw total energy
-28.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9548
Total magnetisation
2.3791
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Au Ni

Computed at

2023-03-21 15:55:21.315538

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: agm005459423).

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 agm005459423
data_agm005459423
_cell_length_a     5.20721
_cell_length_b     5.20721
_cell_length_c     5.99480
_cell_angle_alpha  73.57074
_cell_angle_beta   73.57074
_cell_angle_gamma  31.09353
_cell_volume       80.24724
_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
  Ni1 Ni 0.33001 0.33001 0.55811 1.00000
  Ni2 Ni 0.69447 0.69447 0.87746 1.00000
  Ni3 Ni 0.30553 0.30553 0.12254 1.00000
  Ni4 Ni 0.66999 0.66999 0.44189 1.00000
  Au1 Au 0.98381 0.98381 0.77054 1.00000
  Au2 Au 0.01619 0.01619 0.22946 1.00000
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