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Ba4Li3Au

Alexandria ALEX

Alex-ID: agm006106970 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ba4Li3Au
Alex-ID
agm006106970
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
325.64
ų
Cell a
4.9453
Å
Cell b
4.9780
Å
Cell c
13.2281
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Li3Au
Au
1.00 · 12.5%
Ba
4.00 · 50.0%
Li
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.1641
eV/atom
Corrected total energy
-18.0230
eV
Raw total energy
-18.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
7.3464
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Li15Au4 Ba2LiAu Ba

Computed at

2023-09-28 14:40:36.136808

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: agm006106970).

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 agm006106970
data_agm006106970
_cell_length_a     4.94525
_cell_length_b     4.97799
_cell_length_c     13.22808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.64115
_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
  Au1 Au 0.50000 0.50000 0.05812 1.00000
  Ba1 Ba 0.50000 0.50000 0.33795 1.00000
  Ba2 Ba 0.00000 0.50000 0.87267 1.00000
  Ba3 Ba 0.00000 0.00000 0.13596 1.00000
  Ba4 Ba 0.50000 0.00000 0.64905 1.00000
  Li1 Li 0.00000 0.50000 0.55828 1.00000
  Li2 Li 0.00000 0.00000 0.43329 1.00000
  Li3 Li 0.50000 0.00000 0.95467 1.00000
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