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Li6LaAu2

Alexandria ALEX

Alex-ID: agm003484052 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Li6LaAu2
Alex-ID
agm003484052
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
198.20
ų
Cell a
4.5414
Å
Cell b
9.5091
Å
Cell c
9.5091
Å
α angle
52.89
°
β angle
44.54
°
γ angle
44.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6LaAu2
Li
6.00 · 66.7%
La
1.00 · 11.1%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.2648
eV/atom
Corrected total energy
-25.3485
eV
Raw total energy
-25.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1365_spg71

Decomposition

Li15Au4 LiLaAu Li

Computed at

2022-02-28 11:23:29.069918

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: agm003484052).

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 agm003484052
data_agm003484052
_cell_length_a     4.54136
_cell_length_b     9.50913
_cell_length_c     9.50913
_cell_angle_alpha  52.88918
_cell_angle_beta   44.54099
_cell_angle_gamma  44.54099
_cell_volume       198.20311
_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
  Li1 Li 0.34839 0.88415 0.54979 1.00000
  Li2 Li 0.65161 0.11585 0.45021 1.00000
  Li3 Li 0.65161 0.45021 0.11585 1.00000
  Li4 Li 0.50000 0.32747 0.67252 1.00000
  Li5 Li 0.50000 0.67252 0.32747 1.00000
  Li6 Li 0.34839 0.54979 0.88415 1.00000
  La1 La 1.00000 0.00000 0.00000 1.00000
  Au1 Au 0.14741 0.28449 0.28449 1.00000
  Au2 Au 0.85259 0.71551 0.71551 1.00000
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