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Ba3LiAu2

Alexandria ALEX

Alex-ID: agm003421132 · Space group: R-3c (#167)

Basic Information

Formula
Ba3LiAu2
Alex-ID
agm003421132
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
466.56
ų
Cell a
8.3871
Å
Cell b
8.3871
Å
Cell c
8.3871
Å
α angle
65.44
°
β angle
65.44
°
γ angle
65.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LiAu2
Ba
6.00 · 50.0%
Li
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.4811
eV/atom
Corrected total energy
-34.2463
eV
Raw total energy
-34.2463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_33_spg167

Decomposition

BaLiAu Ba2Au

Computed at

2022-02-13 12:25:45.861514

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: agm003421132).

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 agm003421132
data_agm003421132
_cell_length_a     8.38706
_cell_length_b     8.38706
_cell_length_c     8.38706
_cell_angle_alpha  65.44325
_cell_angle_beta   65.44325
_cell_angle_gamma  65.44325
_cell_volume       466.56293
_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 0.46440 0.03560 0.75000 1.00000
  Ba2 Ba 0.03560 0.75000 0.46440 1.00000
  Ba3 Ba 0.75000 0.46440 0.03560 1.00000
  Ba4 Ba 0.53560 0.96440 0.25000 1.00000
  Ba5 Ba 0.96440 0.25000 0.53560 1.00000
  Ba6 Ba 0.25000 0.53560 0.96440 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.36486 0.36486 0.36486 1.00000
  Au2 Au 0.13514 0.13514 0.13514 1.00000
  Au3 Au 0.86486 0.86486 0.86486 1.00000
  Au4 Au 0.63514 0.63514 0.63514 1.00000
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