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BaBi2Au3

Alexandria ALEX

Alex-ID: agm013538697 · Space group: P-1 (#2)

Basic Information

Formula
BaBi2Au3
Alex-ID
agm013538697
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
348.59
ų
Cell a
5.4317
Å
Cell b
7.8664
Å
Cell c
9.1008
Å
α angle
110.97
°
β angle
102.08
°
γ angle
95.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi2Au3
Ba
2.00 · 16.7%
Bi
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.3801
eV/atom
Corrected total energy
-43.5952
eV
Raw total energy
-43.5952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
4.5445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_802_spg2

Decomposition

Ba(BiAu)2 BaAu5 BiAu

Computed at

2025-04-13 13:09:21

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: agm013538697).

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 agm013538697
data_agm013538697
_cell_length_a     5.43170
_cell_length_b     7.86636
_cell_length_c     9.10081
_cell_angle_alpha  110.96619
_cell_angle_beta   102.07928
_cell_angle_gamma  95.67086
_cell_volume       348.58873
_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 0.85205 0.87939 0.69374 1.00000
  Ba2 Ba 0.14795 0.12061 0.30626 1.00000
  Bi1 Bi 0.42488 0.78608 0.96622 1.00000
  Bi2 Bi 0.57512 0.21392 0.03378 1.00000
  Bi3 Bi 0.77981 0.35683 0.67607 1.00000
  Bi4 Bi 0.22019 0.64317 0.32393 1.00000
  Au1 Au 0.28036 0.57747 0.61642 1.00000
  Au2 Au 0.91750 0.67338 0.99228 1.00000
  Au3 Au 0.71174 0.74581 0.27505 1.00000
  Au4 Au 0.28826 0.25419 0.72495 1.00000
  Au5 Au 0.08250 0.32662 0.00772 1.00000
  Au6 Au 0.71964 0.42253 0.38358 1.00000
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