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Ba8Li6Au

Alexandria ALEX

Alex-ID: agm072175759 · Space group: R-3 (#148)

Basic Information

Formula
Ba8Li6Au
Alex-ID
agm072175759
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
649.67
ų
Cell a
8.6626
Å
Cell b
8.6626
Å
Cell c
8.6626
Å
α angle
88.86
°
β angle
88.86
°
γ angle
88.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Li6Au
Ba
8.00 · 53.3%
Li
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.0027
eV/atom
Corrected total energy
-30.1823
eV
Raw total energy
-30.1823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6136
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_397_spg148

Decomposition

Li15Au4 Ba Li

Computed at

2024-10-06 15:48:47.495409

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: agm072175759).

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 agm072175759
data_agm072175759
_cell_length_a     8.66265
_cell_length_b     8.66265
_cell_length_c     8.66265
_cell_angle_alpha  88.85519
_cell_angle_beta   88.85519
_cell_angle_gamma  88.85519
_cell_volume       649.67314
_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 0.78381 0.78381 0.78381 1.00000
  Ba2 Ba 0.21619 0.21619 0.21619 1.00000
  Ba3 Ba 0.22171 0.64920 0.91898 1.00000
  Ba4 Ba 0.64920 0.91898 0.22171 1.00000
  Ba5 Ba 0.91898 0.22171 0.64920 1.00000
  Ba6 Ba 0.77829 0.35080 0.08102 1.00000
  Ba7 Ba 0.35080 0.08102 0.77829 1.00000
  Ba8 Ba 0.08102 0.77829 0.35080 1.00000
  Li1 Li 0.73704 0.54046 0.45531 1.00000
  Li2 Li 0.54046 0.45531 0.73704 1.00000
  Li3 Li 0.45531 0.73704 0.54046 1.00000
  Li4 Li 0.26296 0.45954 0.54469 1.00000
  Li5 Li 0.45954 0.54469 0.26296 1.00000
  Li6 Li 0.54469 0.26296 0.45954 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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