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NiAu

Alexandria ALEX

Alex-ID: agm005458363 · Space group: Cm (#8)

Basic Information

Formula
NiAu
Alex-ID
agm005458363
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.43
ų
Cell a
4.8889
Å
Cell b
4.8889
Å
Cell c
7.0347
Å
α angle
69.29
°
β angle
69.29
°
γ angle
34.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAu
Ni
3.00 · 50.0%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
0.1236
eV/atom
Corrected total energy
-26.4419
eV
Raw total energy
-26.4419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.3016
Total magnetisation
1.3954
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Au Ni

Computed at

2023-03-22 22:18:07.137319

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: agm005458363).

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 agm005458363
data_agm005458363
_cell_length_a     4.88891
_cell_length_b     4.88891
_cell_length_c     7.03470
_cell_angle_alpha  69.28804
_cell_angle_beta   69.28804
_cell_angle_gamma  34.03347
_cell_volume       87.43066
_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 0.32815 0.32815 0.39004 1.00000
  Ni2 Ni 0.95066 0.95066 0.57432 1.00000
  Ni3 Ni 0.30320 0.30320 0.87632 1.00000
  Au1 Au 0.96654 0.96654 0.05052 1.00000
  Au2 Au 0.64169 0.64169 0.24829 1.00000
  Au3 Au 0.64309 0.64309 0.69385 1.00000
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