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NiAu4

Alexandria ALEX

Alex-ID: agm005407894 · Space group: I4/mmm (#139)

Basic Information

Formula
NiAu4
Alex-ID
agm005407894
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.29
ų
Cell a
7.4926
Å
Cell b
7.4926
Å
Cell c
7.4926
Å
α angle
151.06
°
β angle
151.06
°
γ angle
41.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAu4
Ni
1.00 · 20.0%
Au
4.00 · 80.0%

Energy & Stability

Energy above hull
0.4315
eV/atom
Formation energy
0.4315
eV/atom
Corrected total energy
-16.7361
eV
Raw total energy
-16.7361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.2142
Total magnetisation
0.8003
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Au Ni

Computed at

2023-03-17 18:52:30.978813

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: agm005407894).

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 agm005407894
data_agm005407894
_cell_length_a     7.49260
_cell_length_b     7.49260
_cell_length_c     7.49260
_cell_angle_alpha  151.05719
_cell_angle_beta   151.05719
_cell_angle_gamma  41.39174
_cell_volume       98.29001
_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
  Au1 Au 0.75000 0.25000 0.50000 1.00000
  Au2 Au 0.40667 0.40667 0.00000 1.00000
  Au3 Au 0.59333 0.59333 0.00000 1.00000
  Au4 Au 0.25000 0.75000 0.50000 1.00000
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