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Ba5Li2Au

Alexandria ALEX

Alex-ID: agm005997138 · Space group: Cmcm (#63)

Basic Information

Formula
Ba5Li2Au
Alex-ID
agm005997138
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
719.72
ų
Cell a
4.4160
Å
Cell b
7.3619
Å
Cell c
23.2066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Li2Au
Ba
10.00 · 62.5%
Li
4.00 · 25.0%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.1280
eV/atom
Corrected total energy
-35.4859
eV
Raw total energy
-35.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1748
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C5_430_spg63

Decomposition

Li15Au4 Ba2LiAu Ba

Computed at

2023-08-27 09:58:12

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: agm005997138).

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 agm005997138
data_agm005997138
_cell_length_a     4.41603
_cell_length_b     7.36185
_cell_length_c     23.20658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.45318
_cell_volume       719.71661
_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 0.90126 0.80253 0.88403 1.00000
  Ba2 Ba 0.90126 0.80253 0.61597 1.00000
  Ba3 Ba 0.36200 0.72400 0.44915 1.00000
  Ba4 Ba 0.36200 0.72400 0.05085 1.00000
  Ba5 Ba 0.47548 0.95096 0.25000 1.00000
  Ba6 Ba 0.52452 0.04904 0.75000 1.00000
  Ba7 Ba 0.63800 0.27600 0.55085 1.00000
  Ba8 Ba 0.63800 0.27600 0.94915 1.00000
  Ba9 Ba 0.09874 0.19747 0.11597 1.00000
  Ba10 Ba 0.09874 0.19747 0.38403 1.00000
  Li1 Li 0.76670 0.53340 0.31056 1.00000
  Li2 Li 0.76670 0.53340 0.18944 1.00000
  Li3 Li 0.23330 0.46660 0.68944 1.00000
  Li4 Li 0.23330 0.46660 0.81056 1.00000
  Au1 Au 0.81419 0.62838 0.75000 1.00000
  Au2 Au 0.18581 0.37162 0.25000 1.00000
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