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BaAl4Au9

Alexandria ALEX

Alex-ID: agm023007828 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
BaAl4Au9
Alex-ID
agm023007828
Elements
3
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
548.72
ų
Cell a
9.1668
Å
Cell b
9.1668
Å
Cell c
9.1668
Å
α angle
119.50
°
β angle
119.50
°
γ angle
90.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl4Au9
Ba
2.00 · 7.1%
Al
8.00 · 28.6%
Au
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.4271
eV/atom
Corrected total energy
-104.7613
eV
Raw total energy
-104.7613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
11.2977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9_5_spg140

Decomposition

Al3Au8 BaAl2Au3 BaAu5

Computed at

2025-02-28 10:09:45

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: agm023007828).

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 agm023007828
data_agm023007828
_cell_length_a     9.16679
_cell_length_b     9.16679
_cell_length_c     9.16679
_cell_angle_alpha  119.50067
_cell_angle_beta   119.50067
_cell_angle_gamma  90.86705
_cell_volume       548.71658
_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 0.25000 0.25000 0.00000 1.00000
  Ba2 Ba 0.75000 0.75000 0.00000 1.00000
  Al1 Al 0.28733 0.78733 0.85286 1.00000
  Al2 Al 0.93447 0.43447 0.14714 1.00000
  Al3 Al 0.21267 0.06553 0.50000 1.00000
  Al4 Al 0.56553 0.71267 0.50000 1.00000
  Al5 Al 0.71267 0.21267 0.14714 1.00000
  Al6 Al 0.06553 0.56553 0.85286 1.00000
  Al7 Al 0.43447 0.28733 0.50000 1.00000
  Al8 Al 0.78733 0.93447 0.50000 1.00000
  Au1 Au 0.70171 0.56300 0.26471 1.00000
  Au2 Au 0.29829 0.43700 0.73529 1.00000
  Au3 Au 0.79829 0.06300 0.86129 1.00000
  Au4 Au 0.20171 0.93700 0.13871 1.00000
  Au5 Au 0.93700 0.79829 0.73529 1.00000
  Au6 Au 0.06300 0.20171 0.26471 1.00000
  Au7 Au 0.43700 0.70171 0.13871 1.00000
  Au8 Au 0.56300 0.29829 0.86129 1.00000
  Au9 Au 0.00000 0.50000 0.50000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.83256 0.33256 0.77495 1.00000
  Au12 Au 0.55761 0.05761 0.22505 1.00000
  Au13 Au 0.66744 0.44239 0.50000 1.00000
  Au14 Au 0.94239 0.16744 0.50000 1.00000
  Au15 Au 0.16744 0.66744 0.22505 1.00000
  Au16 Au 0.44239 0.94239 0.77495 1.00000
  Au17 Au 0.05761 0.83256 0.50000 1.00000
  Au18 Au 0.33256 0.55761 0.50000 1.00000
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