Navigation

HEAS Data Platform · Materials Science Database

NiSbAu4

Alexandria ALEX

Alex-ID: agm005482801 · Space group: F-43m (#216)

Basic Information

Formula
NiSbAu4
Alex-ID
agm005482801
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
118.23
ų
Cell a
5.5091
Å
Cell b
5.5091
Å
Cell c
5.5091
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSbAu4
Ni
1.00 · 16.7%
Sb
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4072
eV/atom
Formation energy
0.3171
eV/atom
Corrected total energy
-21.1132
eV
Raw total energy
-21.1131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8148
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

NiSb Au

Computed at

2023-03-21 16:27:35.001325

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: agm005482801).

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 agm005482801
data_agm005482801
_cell_length_a     5.50911
_cell_length_b     5.50911
_cell_length_c     5.50911
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       118.23035
_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 0.75000 0.75000 0.75000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.87379 0.37540 0.37540 1.00000
  Au2 Au 0.37540 0.37540 0.87379 1.00000
  Au3 Au 0.37540 0.87379 0.37540 1.00000
  Au4 Au 0.37540 0.37540 0.37540 1.00000
Get direct link