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BaAl12Au7

Alexandria ALEX

Alex-ID: agm005802258 · Space group: R-3 (#148)

Basic Information

Formula
BaAl12Au7
Alex-ID
agm005802258
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
392.28
ų
Cell a
6.6223
Å
Cell b
8.5599
Å
Cell c
8.5599
Å
α angle
66.41
°
β angle
75.06
°
γ angle
104.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl12Au7
Ba
1.00 · 5.0%
Al
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
-0.2631
eV/atom
Corrected total energy
-75.0724
eV
Raw total energy
-75.0724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_31_spg148

Decomposition

Ba(Al2Au)2 Al2Au Ba(AlAu)4

Computed at

2023-07-15 11:08:30.826006

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: agm005802258).

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 agm005802258
data_agm005802258
_cell_length_a     6.62228
_cell_length_b     8.55995
_cell_length_c     8.55994
_cell_angle_alpha  66.40634
_cell_angle_beta   75.05580
_cell_angle_gamma  104.94428
_cell_volume       392.27810
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.83821 0.57200 0.93562 1.00000
  Al2 Al 0.22616 0.06438 0.50762 1.00000
  Al3 Al 0.43594 0.23891 0.10224 1.00000
  Al4 Al 0.46182 0.89776 0.34115 1.00000
  Al5 Al 0.73378 0.50762 0.42800 1.00000
  Al6 Al 0.80297 0.34115 0.76109 1.00000
  Al7 Al 0.19703 0.65885 0.23891 1.00000
  Al8 Al 0.26622 0.49238 0.57200 1.00000
  Al9 Al 0.53818 0.10224 0.65885 1.00000
  Al10 Al 0.56406 0.76109 0.89776 1.00000
  Al11 Al 0.77384 0.93562 0.49238 1.00000
  Al12 Al 0.16179 0.42800 0.06438 1.00000
  Au1 Au 0.72809 0.24193 0.25932 1.00000
  Au2 Au 0.01258 0.74068 0.50125 1.00000
  Au3 Au 0.51384 0.50125 0.75807 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.48616 0.49875 0.24193 1.00000
  Au6 Au 0.98742 0.25932 0.49875 1.00000
  Au7 Au 0.27191 0.75807 0.74068 1.00000
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