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BiAu3

Alexandria ALEX

Alex-ID: agm002136646 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BiAu3
Alex-ID
agm002136646
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
168.79
ų
Cell a
4.8742
Å
Cell b
6.3235
Å
Cell c
6.3235
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiAu3
Au
6.00 · 75.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-27.2827
eV
Raw total energy
-27.2827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.5360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

BiAu2 Au

Computed at

2018-05-27 02:33:24

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: agm002136646).

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 agm002136646
data_agm002136646
_cell_length_a     4.87416
_cell_length_b     6.32354
_cell_length_c     6.32355
_cell_angle_alpha  119.99843
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       168.79456
_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 0.75000 0.84196 0.15804 1.00000
  Au2 Au 0.75000 0.31607 0.15804 1.00000
  Au3 Au 0.75000 0.84196 0.68393 1.00000
  Au4 Au 0.25000 0.15804 0.84196 1.00000
  Au5 Au 0.25000 0.68393 0.84196 1.00000
  Au6 Au 0.25000 0.15804 0.31607 1.00000
  Bi1 Bi 0.25000 0.66667 0.33333 1.00000
  Bi2 Bi 0.75000 0.33333 0.66667 1.00000
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