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Ni4Au5

Alexandria ALEX

Alex-ID: agm005504572 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni4Au5
Alex-ID
agm005504572
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.16
ų
Cell a
6.1933
Å
Cell b
6.1933
Å
Cell c
6.1933
Å
α angle
95.84
°
β angle
95.84
°
γ angle
142.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Au5
Ni
4.00 · 44.4%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
0.1312
eV/atom
Corrected total energy
-38.3417
eV
Raw total energy
-38.3417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7497
Total magnetisation
2.4044
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Au Ni

Computed at

2023-03-19 14:05:57.866896

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: agm005504572).

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 agm005504572
data_agm005504572
_cell_length_a     6.19325
_cell_length_b     6.19325
_cell_length_c     6.19325
_cell_angle_alpha  95.84329
_cell_angle_beta   95.84329
_cell_angle_gamma  142.78620
_cell_volume       136.15911
_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 0.00000 0.35526 0.35526 1.00000
  Ni2 Ni 0.00000 0.64474 0.64474 1.00000
  Ni3 Ni 0.35526 0.00000 0.35526 1.00000
  Ni4 Ni 0.64474 0.00000 0.64474 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.32896 0.32896 0.65793 1.00000
  Au3 Au 0.32896 0.67104 0.00000 1.00000
  Au4 Au 0.67104 0.32896 0.00000 1.00000
  Au5 Au 0.67104 0.67104 0.34207 1.00000
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