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Ba8GaAu2

Alexandria ALEX

Alex-ID: agm005999561 · Space group: Cm (#8)

Basic Information

Formula
Ba8GaAu2
Alex-ID
agm005999561
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
525.70
ų
Cell a
7.5048
Å
Cell b
8.8688
Å
Cell c
8.8688
Å
α angle
110.97
°
β angle
99.81
°
γ angle
99.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8GaAu2
Au
2.00 · 18.2%
Ba
8.00 · 72.7%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-0.2776
eV/atom
Corrected total energy
-28.0195
eV
Raw total energy
-28.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6993
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_21_spg8

Decomposition

Ba3Au Ba4Ga Ba8Ga7

Computed at

2023-10-18 14:56:13.505318

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: agm005999561).

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 agm005999561
data_agm005999561
_cell_length_a     7.50483
_cell_length_b     8.86880
_cell_length_c     8.86881
_cell_angle_alpha  110.97033
_cell_angle_beta   99.80869
_cell_angle_gamma  99.80870
_cell_volume       525.69648
_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 0.48910 0.68834 0.32480 1.00000
  Au2 Au 0.48910 0.32480 0.68834 1.00000
  Ba1 Ba 0.58910 0.34514 0.07648 1.00000
  Ba2 Ba 0.58910 0.07648 0.34514 1.00000
  Ba3 Ba 0.19079 0.35969 0.35969 1.00000
  Ba4 Ba 0.97616 0.19884 0.79166 1.00000
  Ba5 Ba 0.97616 0.79166 0.19884 1.00000
  Ba6 Ba 0.78690 0.65186 0.65186 1.00000
  Ba7 Ba 0.35035 0.93270 0.65167 1.00000
  Ba8 Ba 0.35035 0.65167 0.93270 1.00000
  Ga1 Ga 0.21255 0.01276 0.01276 1.00000
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