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Na2Al2GaAu5

Alexandria ALEX

Alex-ID: agm005140692 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2Al2GaAu5
Alex-ID
agm005140692
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
389.33
ų
Cell a
2.9173
Å
Cell b
11.5522
Å
Cell c
11.5522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Al2GaAu5
Na
4.00 · 20.0%
Al
4.00 · 20.0%
Ga
2.00 · 10.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.3735
eV/atom
Corrected total energy
-66.5602
eV
Raw total energy
-66.5602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2590
eV
DOS at Fermi level
3.8419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Na3Ga6Au5 Na2(AlAu3)3 Na2AlAu3 AlAu

Computed at

2022-07-15 00:50:13.335072

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: agm005140692).

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 agm005140692
data_agm005140692
_cell_length_a     2.91731
_cell_length_b     11.55221
_cell_length_c     11.55221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.32609
_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 0.00000 0.67074 0.17074 1.00000
  Na2 Na 0.00000 0.32926 0.82926 1.00000
  Na3 Na 0.00000 0.17074 0.32926 1.00000
  Na4 Na 0.00000 0.82926 0.67074 1.00000
  Al1 Al 0.00000 0.13446 0.63446 1.00000
  Al2 Al 0.00000 0.86554 0.36554 1.00000
  Al3 Al 0.00000 0.63446 0.86554 1.00000
  Al4 Al 0.00000 0.36554 0.13446 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.18822 0.07228 1.00000
  Au2 Au 0.50000 0.81178 0.92772 1.00000
  Au3 Au 0.50000 0.07228 0.81178 1.00000
  Au4 Au 0.50000 0.68822 0.42772 1.00000
  Au5 Au 0.50000 0.92772 0.18822 1.00000
  Au6 Au 0.50000 0.31178 0.57228 1.00000
  Au7 Au 0.50000 0.57228 0.68822 1.00000
  Au8 Au 0.50000 0.42772 0.31178 1.00000
  Au9 Au 0.50000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
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