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Na2Al2Au3

Alexandria ALEX

Alex-ID: agm010035896 · Space group: C2/m (#12)

Basic Information

Formula
Na2Al2Au3
Alex-ID
agm010035896
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.81
ų
Cell a
4.7950
Å
Cell b
4.7950
Å
Cell c
8.4675
Å
α angle
62.04
°
β angle
62.04
°
γ angle
59.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Al2Au3
Na
2.00 · 28.6%
Al
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.2993
eV/atom
Corrected total energy
-22.0563
eV
Raw total energy
-22.0563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_25_spg12

Decomposition

NaAlAu Na2AlAu3 Al2Au

Computed at

2024-03-31 00:52:58

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: agm010035896).

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 agm010035896
data_agm010035896
_cell_length_a     4.79500
_cell_length_b     4.79500
_cell_length_c     8.46751
_cell_angle_alpha  62.04061
_cell_angle_beta   62.04061
_cell_angle_gamma  59.18040
_cell_volume       140.80962
_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 0.26146 0.26146 0.13874 1.00000
  Na2 Na 0.73854 0.73854 0.86126 1.00000
  Al1 Al 0.81485 0.81485 0.36085 1.00000
  Al2 Al 0.18515 0.18515 0.63915 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50514 0.50514 0.67600 1.00000
  Au3 Au 0.49486 0.49486 0.32400 1.00000
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