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Ba2Ga4Au5

Alexandria ALEX

Alex-ID: agm005666903 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Ga4Au5
Alex-ID
agm005666903
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
263.87
ų
Cell a
6.3028
Å
Cell b
6.2759
Å
Cell c
8.3328
Å
α angle
79.05
°
β angle
67.78
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ga4Au5
Ba
2.00 · 18.2%
Ga
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.4998
eV/atom
Corrected total energy
-37.8471
eV
Raw total energy
-37.8471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_382_spg69

Decomposition

Ba(GaAu)2 BaGa2Au3

Computed at

2023-06-21 13:56:00.587099

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: agm005666903).

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 agm005666903
data_agm005666903
_cell_length_a     6.30278
_cell_length_b     6.27591
_cell_length_c     8.33280
_cell_angle_alpha  79.05275
_cell_angle_beta   67.77833
_cell_angle_gamma  59.85825
_cell_volume       263.87111
_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 0.86210 0.00000 0.27580 1.00000
  Ba2 Ba 0.13790 0.00000 0.72420 1.00000
  Ga1 Ga 0.46538 0.32316 0.74607 1.00000
  Ga2 Ga 0.53462 0.67684 0.25393 1.00000
  Ga3 Ga 0.21145 0.32316 0.25393 1.00000
  Ga4 Ga 0.78855 0.67684 0.74607 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.25000 0.50000 0.50000 1.00000
  Au5 Au 0.75000 0.50000 0.50000 1.00000
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