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Ba3Li7Au4

Alexandria ALEX

Alex-ID: agm005702046 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Li7Au4
Alex-ID
agm005702046
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.32
ų
Cell a
4.5907
Å
Cell b
9.0858
Å
Cell c
9.2461
Å
α angle
72.32
°
β angle
75.63
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Li7Au4
Ba
3.00 · 21.4%
Li
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.4351
eV/atom
Corrected total energy
-38.3662
eV
Raw total energy
-38.3662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

BaLi2Au BaLiAu Li3Au

Computed at

2023-06-29 16:33:29.526779

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: agm005702046).

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 agm005702046
data_agm005702046
_cell_length_a     4.59075
_cell_length_b     9.08581
_cell_length_c     9.24614
_cell_angle_alpha  72.32155
_cell_angle_beta   75.62589
_cell_angle_gamma  75.36663
_cell_volume       349.32186
_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 0.30435 0.18673 0.20456 1.00000
  Ba2 Ba 0.69565 0.81327 0.79544 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.31531 0.86278 0.50660 1.00000
  Li2 Li 0.49242 0.23027 0.78490 1.00000
  Li3 Li 0.83879 0.40002 0.92239 1.00000
  Li4 Li 0.68469 0.13722 0.49340 1.00000
  Li5 Li 0.16121 0.59998 0.07761 1.00000
  Li6 Li 0.00000 0.00000 0.00000 1.00000
  Li7 Li 0.50758 0.76973 0.21510 1.00000
  Au1 Au 0.66103 0.46068 0.21727 1.00000
  Au2 Au 0.33897 0.53932 0.78273 1.00000
  Au3 Au 0.89297 0.89328 0.32078 1.00000
  Au4 Au 0.10703 0.10672 0.67922 1.00000
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