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Ba6GaAu2

Alexandria ALEX

Alex-ID: agm005663886 · Space group: Fmmm (#69)

Basic Information

Formula
Ba6GaAu2
Alex-ID
agm005663886
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
387.28
ų
Cell a
5.8411
Å
Cell b
8.1323
Å
Cell c
9.2111
Å
α angle
83.46
°
β angle
71.51
°
γ angle
68.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6GaAu2
Ba
6.00 · 66.7%
Ga
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.4181
eV/atom
Corrected total energy
-24.8837
eV
Raw total energy
-24.8837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_680_spg12

Decomposition

Ba3Au Ba8Ga7 Ba2Au

Computed at

2023-07-07 05:45:56.470567

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: agm005663886).

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 agm005663886
data_agm005663886
_cell_length_a     5.84106
_cell_length_b     8.13227
_cell_length_c     9.21106
_cell_angle_alpha  83.46372
_cell_angle_beta   71.51431
_cell_angle_gamma  68.95332
_cell_volume       387.27693
_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 0.95699 0.25100 0.83502 1.00000
  Ba2 Ba 0.29203 0.25097 0.16496 1.00000
  Ba3 Ba 0.70797 0.74903 0.83504 1.00000
  Ba4 Ba 0.37287 0.75424 0.50001 1.00000
  Ba5 Ba 0.62713 0.24576 0.49999 1.00000
  Ba6 Ba 0.04301 0.74900 0.16498 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.33743 0.49999 0.82515 1.00000
  Au2 Au 0.66257 0.50001 0.17485 1.00000
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