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LiLaAu

Alexandria ALEX

Alex-ID: agm017729804 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiLaAu
Alex-ID
agm017729804
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
146.32
ų
Cell a
5.7951
Å
Cell b
5.7951
Å
Cell c
5.8360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaAu
Li
2.00 · 33.3%
La
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.5662
eV/atom
Corrected total energy
-23.6346
eV
Raw total energy
-23.6346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
4.7046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_616_spg12

Decomposition

LiLaAu

Computed at

2025-04-15 01:42:27

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: agm017729804).

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 agm017729804
data_agm017729804
_cell_length_a     5.79509
_cell_length_b     5.79509
_cell_length_c     5.83598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.70475
_cell_volume       146.32318
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  La1 La 0.80226 0.19774 0.25000 1.00000
  La2 La 0.19774 0.80226 0.75000 1.00000
  Au1 Au 0.90039 0.09961 0.75000 1.00000
  Au2 Au 0.09961 0.90039 0.25000 1.00000
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