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Ni5Au4

Alexandria ALEX

Alex-ID: agm005504247 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni5Au4
Alex-ID
agm005504247
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.45
ų
Cell a
6.0608
Å
Cell b
6.0608
Å
Cell c
6.0608
Å
α angle
95.82
°
β angle
95.82
°
γ angle
142.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Au4
Ni
5.00 · 55.6%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1130
eV/atom
Formation energy
0.1130
eV/atom
Corrected total energy
-41.0114
eV
Raw total energy
-41.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.9997
Total magnetisation
1.7864
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Au Ni

Computed at

2023-03-19 14:05:17.869314

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: agm005504247).

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 agm005504247
data_agm005504247
_cell_length_a     6.06083
_cell_length_b     6.06083
_cell_length_c     6.06083
_cell_angle_alpha  95.82411
_cell_angle_beta   95.82411
_cell_angle_gamma  142.84934
_cell_volume       127.44899
_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 0.00000 0.00000 1.00000
  Ni2 Ni 0.34358 0.34358 0.68717 1.00000
  Ni3 Ni 0.34358 0.65642 0.00000 1.00000
  Ni4 Ni 0.65642 0.34358 0.00000 1.00000
  Ni5 Ni 0.65642 0.65642 0.31283 1.00000
  Au1 Au 0.00000 0.31668 0.31668 1.00000
  Au2 Au 0.00000 0.68332 0.68332 1.00000
  Au3 Au 0.31668 0.00000 0.31668 1.00000
  Au4 Au 0.68332 0.00000 0.68332 1.00000
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