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AlBiAu3

Alexandria ALEX

Alex-ID: agm005901992 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
AlBiAu3
Alex-ID
agm005901992
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.61
ų
Cell a
5.3499
Å
Cell b
7.0998
Å
Cell c
6.7712
Å
α angle
57.79
°
β angle
93.27
°
γ angle
85.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBiAu3
Al
2.00 · 20.0%
Bi
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.1307
eV/atom
Corrected total energy
-36.2246
eV
Raw total energy
-36.2246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
3.3948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7285_spg12

Decomposition

Bi2Au AlAu2 Al3Au8

Computed at

2023-07-02 18:28:20.297801

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: agm005901992).

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 agm005901992
data_agm005901992
_cell_length_a     5.34992
_cell_length_b     7.09985
_cell_length_c     6.77121
_cell_angle_alpha  57.78813
_cell_angle_beta   93.27419
_cell_angle_gamma  85.79152
_cell_volume       215.60532
_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
  Al1 Al 0.03633 0.74047 0.22217 1.00000
  Al2 Al 0.65306 0.98334 0.78142 1.00000
  Bi1 Bi 0.29228 0.16732 0.29788 1.00000
  Bi2 Bi 0.39742 0.55683 0.70561 1.00000
  Au1 Au 0.84458 0.36187 0.50137 1.00000
  Au2 Au 0.18646 0.94152 0.79145 1.00000
  Au3 Au 0.50300 0.78252 0.21212 1.00000
  Au4 Au 0.84483 0.86241 0.50142 1.00000
  Au5 Au 0.82738 0.16848 0.99700 1.00000
  Au6 Au 0.86246 0.55565 0.00588 1.00000
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