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Na2Zn3Au

Alexandria ALEX

Alex-ID: agm005684431 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2Zn3Au
Alex-ID
agm005684431
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.48
ų
Cell a
5.4434
Å
Cell b
5.4434
Å
Cell c
5.5195
Å
α angle
89.07
°
β angle
120.21
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zn3Au
Na
2.00 · 33.3%
Zn
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.1727
eV/atom
Corrected total energy
-10.7864
eV
Raw total energy
-10.7864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

Na2Zn3Au

Computed at

2023-08-22 20:53:10.002269

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: agm005684431).

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 agm005684431
data_agm005684431
_cell_length_a     5.44341
_cell_length_b     5.44341
_cell_length_c     5.51949
_cell_angle_alpha  89.07399
_cell_angle_beta   120.21087
_cell_angle_gamma  120.40910
_cell_volume       115.47902
_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
  Na1 Na 0.74612 0.37303 0.11915 1.00000
  Na2 Na 0.25388 0.62697 0.88085 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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