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Na2NiAu

Alexandria ALEX

Alex-ID: agm002862829 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Na2NiAu
Alex-ID
agm002862829
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
162.75
ų
Cell a
7.8890
Å
Cell b
7.8890
Å
Cell c
6.1609
Å
α angle
50.19
°
β angle
50.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NiAu
Ni
2.00 · 25.0%
Au
2.00 · 25.0%
Na
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4929
eV/atom
Formation energy
0.2813
eV/atom
Corrected total energy
-21.1481
eV
Raw total energy
-21.1481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5951
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Na2Au Ni

Computed at

2016-12-31 15:44:24

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: agm002862829).

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 agm002862829
data_agm002862829
_cell_length_a     7.88903
_cell_length_b     7.88903
_cell_length_c     6.16089
_cell_angle_alpha  50.18946
_cell_angle_beta   50.18946
_cell_angle_gamma  90.00000
_cell_volume       162.74803
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Na1 Na 0.60889 0.12500 0.25000 1.00000
  Na2 Na 0.14111 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.39111 0.75000 1.00000
  Na4 Na 0.87500 0.85889 0.75000 1.00000
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