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Na(AlAu4)2

Alexandria ALEX

Alex-ID: agm005906830 · Space group: C2/m (#12)

Basic Information

Formula
Na(AlAu4)2
Alex-ID
agm005906830
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.76
ų
Cell a
4.2087
Å
Cell b
6.8078
Å
Cell c
7.5999
Å
α angle
110.56
°
β angle
106.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(AlAu4)2
Na
1.00 · 9.1%
Al
2.00 · 18.2%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.2491
eV/atom
Corrected total energy
-37.7694
eV
Raw total energy
-37.7694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Na2(AlAu3)3 Al3Au8 NaAu5

Computed at

2023-09-27 11:11:18

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: agm005906830).

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 agm005906830
data_agm005906830
_cell_length_a     4.20874
_cell_length_b     6.80775
_cell_length_c     7.59989
_cell_angle_alpha  110.56153
_cell_angle_beta   106.07497
_cell_angle_gamma  90.00000
_cell_volume       194.76128
_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 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.21728 0.65867 0.43456 1.00000
  Al2 Al 0.78272 0.34133 0.56544 1.00000
  Au1 Au 0.60853 0.46944 0.21706 1.00000
  Au2 Au 0.32041 0.06700 0.64082 1.00000
  Au3 Au 0.15499 0.22937 0.30998 1.00000
  Au4 Au 0.04447 0.72544 0.08894 1.00000
  Au5 Au 0.84501 0.77063 0.69002 1.00000
  Au6 Au 0.67959 0.93300 0.35918 1.00000
  Au7 Au 0.39147 0.53056 0.78294 1.00000
  Au8 Au 0.95553 0.27456 0.91106 1.00000
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