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Ba12AgAu6

Alexandria ALEX

Alex-ID: agm006129264 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Ba12AgAu6
Alex-ID
agm006129264
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
819.56
ų
Cell a
10.2110
Å
Cell b
10.2110
Å
Cell c
10.2110
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba12AgAu6
Ba
12.00 · 63.2%
Ag
1.00 · 5.3%
Au
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.4620
eV/atom
Corrected total energy
-54.3660
eV
Raw total energy
-54.3660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9745
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Ba3Au2 Ba2Au BaAg

Computed at

2023-08-25 12:38:56.033387

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: agm006129264).

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 agm006129264
data_agm006129264
_cell_length_a     10.21097
_cell_length_b     10.21097
_cell_length_c     10.21097
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       819.55629
_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 0.30792 0.12893 0.82101 1.00000
  Ba2 Ba 0.30792 0.48692 0.17899 1.00000
  Ba3 Ba 0.69208 0.51308 0.82101 1.00000
  Ba4 Ba 0.69208 0.87107 0.17899 1.00000
  Ba5 Ba 0.12893 0.82101 0.30792 1.00000
  Ba6 Ba 0.48692 0.17899 0.30792 1.00000
  Ba7 Ba 0.51308 0.82101 0.69208 1.00000
  Ba8 Ba 0.87107 0.17899 0.69208 1.00000
  Ba9 Ba 0.82101 0.30792 0.12893 1.00000
  Ba10 Ba 0.17899 0.30792 0.48692 1.00000
  Ba11 Ba 0.82101 0.69208 0.51308 1.00000
  Ba12 Ba 0.17899 0.69208 0.87107 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.37469 0.50000 0.87469 1.00000
  Au2 Au 0.62531 0.50000 0.12531 1.00000
  Au3 Au 0.50000 0.87469 0.37469 1.00000
  Au4 Au 0.50000 0.12531 0.62531 1.00000
  Au5 Au 0.87469 0.37469 0.50000 1.00000
  Au6 Au 0.12531 0.62531 0.50000 1.00000
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