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Ba2Li5Au12

Alexandria ALEX

Alex-ID: agm005680034 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Li5Au12
Alex-ID
agm005680034
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
379.07
ų
Cell a
7.2837
Å
Cell b
7.2837
Å
Cell c
7.2837
Å
α angle
83.30
°
β angle
83.30
°
γ angle
83.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li5Au12
Ba
2.00 · 10.5%
Li
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.5110
eV/atom
Corrected total energy
-62.4511
eV
Raw total energy
-62.4511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Li3Au5 BaAu2 LiAu

Computed at

2023-06-25 22:24:38.372949

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: agm005680034).

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 agm005680034
data_agm005680034
_cell_length_a     7.28370
_cell_length_b     7.28370
_cell_length_c     7.28370
_cell_angle_alpha  83.29961
_cell_angle_beta   83.29961
_cell_angle_gamma  83.29961
_cell_volume       379.06939
_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 0.64679 0.64679 0.64679 1.00000
  Ba2 Ba 0.35321 0.35321 0.35321 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.90913 0.90913 0.90913 1.00000
  Li5 Li 0.09087 0.09087 0.09087 1.00000
  Au1 Au 0.29653 0.70347 1.00000 1.00000
  Au2 Au 0.70347 0.00000 0.29653 1.00000
  Au3 Au 1.00000 0.29653 0.70347 1.00000
  Au4 Au 0.70347 0.29653 0.00000 1.00000
  Au5 Au 0.29653 1.00000 0.70347 1.00000
  Au6 Au 0.00000 0.70347 0.29653 1.00000
  Au7 Au 0.33462 0.33462 0.86988 1.00000
  Au8 Au 0.33462 0.86988 0.33462 1.00000
  Au9 Au 0.86988 0.33462 0.33462 1.00000
  Au10 Au 0.66538 0.13012 0.66538 1.00000
  Au11 Au 0.66538 0.66538 0.13012 1.00000
  Au12 Au 0.13012 0.66538 0.66538 1.00000
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