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NiAu8

Alexandria ALEX

Alex-ID: agm005503752 · Space group: I4/mmm (#139)

Basic Information

Formula
NiAu8
Alex-ID
agm005503752
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.93
ų
Cell a
7.4544
Å
Cell b
7.4544
Å
Cell c
7.4544
Å
α angle
92.26
°
β angle
92.26
°
γ angle
157.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAu8
Ni
1.00 · 11.1%
Au
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-31.5282
eV
Raw total energy
-31.5282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6871
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB8_30_spg139

Decomposition

Au Ni

Computed at

2023-03-19 14:20:08.927434

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: agm005503752).

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 agm005503752
data_agm005503752
_cell_length_a     7.45438
_cell_length_b     7.45438
_cell_length_c     7.45438
_cell_angle_alpha  92.25691
_cell_angle_beta   92.25691
_cell_angle_gamma  157.10796
_cell_volume       157.92642
_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 0.33219 0.00000 0.33219 1.00000
  Au2 Au 0.66781 0.00000 0.66781 1.00000
  Au3 Au 0.00000 0.66781 0.66781 1.00000
  Au4 Au 0.34309 0.65691 0.00000 1.00000
  Au5 Au 0.65691 0.65691 0.31383 1.00000
  Au6 Au 0.00000 0.33219 0.33219 1.00000
  Au7 Au 0.34309 0.34309 0.68617 1.00000
  Au8 Au 0.65691 0.34309 0.00000 1.00000
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