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Ba(BiAu)2

Alexandria ALEX

Alex-ID: agm002138317 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba(BiAu)2
Alex-ID
agm002138317
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
298.39
ų
Cell a
4.9575
Å
Cell b
5.1639
Å
Cell c
11.6609
Å
α angle
91.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(BiAu)2
Au
4.00 · 40.0%
Bi
4.00 · 40.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5273
eV/atom
Corrected total energy
-37.7519
eV
Raw total energy
-37.7519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
3.6390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_8_spg129

Decomposition

Ba(BiAu)2

Computed at

2018-06-01 15:38:42

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: agm002138317).

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 agm002138317
data_agm002138317
_cell_length_a     4.95746
_cell_length_b     5.16388
_cell_length_c     11.66094
_cell_angle_alpha  91.66797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.39037
_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 0.25000 0.24942 0.36230 1.00000
  Au2 Au 0.25000 0.67278 0.99945 1.00000
  Au3 Au 0.75000 0.75058 0.63770 1.00000
  Au4 Au 0.75000 0.32722 0.00055 1.00000
  Bi1 Bi 0.75000 0.82069 0.87957 1.00000
  Bi2 Bi 0.25000 0.75296 0.49803 1.00000
  Bi3 Bi 0.75000 0.24704 0.50197 1.00000
  Bi4 Bi 0.25000 0.17931 0.12043 1.00000
  Ba1 Ba 0.75000 0.72253 0.24442 1.00000
  Ba2 Ba 0.25000 0.27747 0.75558 1.00000
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