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Al2Bi2Au

Alexandria ALEX

Alex-ID: agm002952935 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al2Bi2Au
Alex-ID
agm002952935
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
239.30
ų
Cell a
6.7517
Å
Cell b
6.7517
Å
Cell c
5.2494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Bi2Au
Au
2.00 · 20.0%
Bi
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
0.0490
eV/atom
Corrected total energy
-36.5703
eV
Raw total energy
-36.5703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Al2Au Bi

Computed at

2017-06-28 11:25:08

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: agm002952935).

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 agm002952935
data_agm002952935
_cell_length_a     6.75171
_cell_length_b     6.75171
_cell_length_c     5.24942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.29770
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.17948 0.67948 0.50000 1.00000
  Bi2 Bi 0.67948 0.82052 0.50000 1.00000
  Bi3 Bi 0.82052 0.32052 0.50000 1.00000
  Bi4 Bi 0.32052 0.17948 0.50000 1.00000
  Al1 Al 0.36035 0.86035 0.00000 1.00000
  Al2 Al 0.86035 0.63965 0.00000 1.00000
  Al3 Al 0.63965 0.13965 0.00000 1.00000
  Al4 Al 0.13965 0.36035 0.00000 1.00000
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