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Na2Al12Au7

Alexandria ALEX

Alex-ID: agm005667639 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Na2Al12Au7
Alex-ID
agm005667639
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
391.50
ų
Cell a
4.0218
Å
Cell b
10.6020
Å
Cell c
10.6020
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Al12Au7
Na
2.00 · 9.5%
Al
12.00 · 57.1%
Au
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.3561
eV/atom
Corrected total energy
-78.0047
eV
Raw total energy
-78.0047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

NaAlAu Al2Au

Computed at

2023-06-21 07:58:49.032966

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: agm005667639).

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 agm005667639
data_agm005667639
_cell_length_a     4.02183
_cell_length_b     10.60203
_cell_length_c     10.60203
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       391.50096
_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 0.25911 0.33333 0.66667 1.00000
  Na2 Na 0.74089 0.66667 0.33333 1.00000
  Al1 Al 0.25007 0.61380 0.04962 1.00000
  Al2 Al 0.25007 0.43582 0.38620 1.00000
  Al3 Al 0.25007 0.95038 0.56418 1.00000
  Al4 Al 0.74993 0.38620 0.95038 1.00000
  Al5 Al 0.74993 0.56418 0.61380 1.00000
  Al6 Al 0.74993 0.04962 0.43582 1.00000
  Al7 Al 0.26112 0.11081 0.26484 1.00000
  Al8 Al 0.26112 0.15403 0.88919 1.00000
  Al9 Al 0.26112 0.73516 0.84597 1.00000
  Al10 Al 0.73888 0.88919 0.73516 1.00000
  Al11 Al 0.73888 0.84597 0.11081 1.00000
  Al12 Al 0.73888 0.26484 0.15403 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.24017 0.87217 0.28679 1.00000
  Au3 Au 0.24017 0.41461 0.12783 1.00000
  Au4 Au 0.24017 0.71321 0.58539 1.00000
  Au5 Au 0.75983 0.12783 0.71321 1.00000
  Au6 Au 0.75983 0.58539 0.87217 1.00000
  Au7 Au 0.75983 0.28679 0.41461 1.00000
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