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NiAu

Alexandria ALEX

Alex-ID: agm004461024 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
NiAu
Alex-ID
agm004461024
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
430.26
ų
Cell a
7.5494
Å
Cell b
7.5494
Å
Cell c
7.5494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAu
Ni
8.00 · 50.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8407
eV/atom
Formation energy
0.8407
eV/atom
Corrected total energy
-59.0380
eV
Raw total energy
-59.0380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7669
Total magnetisation
6.9327
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Au Ni

Computed at

2022-05-30 10:00:08.296326

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: agm004461024).

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 agm004461024
data_agm004461024
_cell_length_a     7.54939
_cell_length_b     7.54939
_cell_length_c     7.54939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.26450
_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 0.11172 0.11172 0.11172 1.00000
  Ni2 Ni 0.11172 0.88828 0.88828 1.00000
  Ni3 Ni 0.88828 0.11172 0.88828 1.00000
  Ni4 Ni 0.88828 0.88828 0.11172 1.00000
  Ni5 Ni 0.61172 0.61172 0.61172 1.00000
  Ni6 Ni 0.61172 0.38828 0.38828 1.00000
  Ni7 Ni 0.38828 0.61172 0.38828 1.00000
  Ni8 Ni 0.38828 0.38828 0.61172 1.00000
  Au1 Au 0.29806 0.29806 0.29806 1.00000
  Au2 Au 0.29806 0.70194 0.70194 1.00000
  Au3 Au 0.70194 0.29806 0.70194 1.00000
  Au4 Au 0.70194 0.70194 0.29806 1.00000
  Au5 Au 0.79806 0.79806 0.79806 1.00000
  Au6 Au 0.79806 0.20194 0.20194 1.00000
  Au7 Au 0.20194 0.79806 0.20194 1.00000
  Au8 Au 0.20194 0.20194 0.79806 1.00000
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