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Li3(LaAu2)2

Alexandria ALEX

Alex-ID: agm003335643 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Li3(LaAu2)2
Alex-ID
agm003335643
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
382.52
ų
Cell a
6.0666
Å
Cell b
7.9338
Å
Cell c
8.5067
Å
α angle
90.00
°
β angle
110.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(LaAu2)2
Li
6.00 · 33.3%
La
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.6121
eV/atom
Corrected total energy
-68.4298
eV
Raw total energy
-68.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
12.4624
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Li2LaAu2 LiLaAu2

Computed at

2022-01-29 20:10:51.741144

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: agm003335643).

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 agm003335643
data_agm003335643
_cell_length_a     6.06655
_cell_length_b     7.93380
_cell_length_c     8.50669
_cell_angle_alpha  90.00000
_cell_angle_beta   110.89003
_cell_angle_gamma  90.00000
_cell_volume       382.52043
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.53726 0.75000 0.57452 1.00000
  Li4 Li 0.96274 0.25000 0.42548 1.00000
  Li5 Li 0.46274 0.25000 0.42548 1.00000
  Li6 Li 0.03726 0.75000 0.57452 1.00000
  La1 La 0.11664 0.58226 0.23328 1.00000
  La2 La 0.88336 0.41774 0.76672 1.00000
  La3 La 0.38336 0.08226 0.76672 1.00000
  La4 La 0.61664 0.91774 0.23328 1.00000
  Au1 Au 0.70558 0.75000 0.91116 1.00000
  Au2 Au 0.79442 0.25000 0.08884 1.00000
  Au3 Au 0.29442 0.25000 0.08884 1.00000
  Au4 Au 0.20558 0.75000 0.91116 1.00000
  Au5 Au 0.18752 0.95919 0.37505 1.00000
  Au6 Au 0.81248 0.04081 0.62495 1.00000
  Au7 Au 0.31248 0.45919 0.62495 1.00000
  Au8 Au 0.68752 0.54081 0.37505 1.00000
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