Navigation

HEAS Data Platform · Materials Science Database

BaBiAu3

Alexandria ALEX

Alex-ID: agm005808587 · Space group: C2/m (#12)

Basic Information

Formula
BaBiAu3
Alex-ID
agm005808587
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
547.84
ų
Cell a
6.8739
Å
Cell b
6.3883
Å
Cell c
12.4873
Å
α angle
87.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBiAu3
Ba
4.00 · 20.0%
Bi
4.00 · 20.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-71.8573
eV
Raw total energy
-71.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0682
eV
DOS at Fermi level
7.4340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7384_spg12

Decomposition

Ba(BiAu)2 BaAu5 BaBiAu

Computed at

2023-07-02 22:44:40.963303

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: agm005808587).

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 agm005808587
data_agm005808587
_cell_length_a     6.87392
_cell_length_b     6.38828
_cell_length_c     12.48730
_cell_angle_alpha  87.53288
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.84115
_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 1.00000 0.74717 0.25089 1.00000
  Ba2 Ba 0.00000 0.25283 0.74911 1.00000
  Ba3 Ba 0.50000 0.25283 0.24911 1.00000
  Ba4 Ba 0.50000 0.74717 0.75089 1.00000
  Bi1 Bi 0.24939 0.99999 0.50000 1.00000
  Bi2 Bi 0.75061 0.00001 0.50000 1.00000
  Bi3 Bi 0.74939 0.00001 0.00000 1.00000
  Bi4 Bi 0.25061 0.99999 1.00000 1.00000
  Au1 Au 0.99999 0.24696 0.34849 1.00000
  Au2 Au 0.00001 0.75304 0.65151 1.00000
  Au3 Au 0.49999 0.75304 0.15151 1.00000
  Au4 Au 0.50001 0.24696 0.84849 1.00000
  Au5 Au 0.50003 0.73009 0.36848 1.00000
  Au6 Au 0.49997 0.26991 0.63152 1.00000
  Au7 Au 0.00003 0.26991 0.13152 1.00000
  Au8 Au 0.99997 0.73009 0.86848 1.00000
  Au9 Au 0.21534 0.50001 0.49999 1.00000
  Au10 Au 0.78466 0.49999 0.50001 1.00000
  Au11 Au 0.71534 0.49999 0.00001 1.00000
  Au12 Au 0.28466 0.50001 0.99999 1.00000
Get direct link