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Li3La3Au8

Alexandria ALEX

Alex-ID: agm005684197 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Li3La3Au8
Alex-ID
agm005684197
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
303.27
ų
Cell a
4.6432
Å
Cell b
8.7156
Å
Cell c
8.7156
Å
α angle
64.99
°
β angle
74.55
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3La3Au8
Li
3.00 · 21.4%
La
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.6678
eV/atom
Corrected total energy
-56.0922
eV
Raw total energy
-56.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
5.8952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

LiLaAu2 Li2LaAu4 LaAu2

Computed at

2023-06-29 10:26:45.909012

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: agm005684197).

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 agm005684197
data_agm005684197
_cell_length_a     4.64319
_cell_length_b     8.71558
_cell_length_c     8.71558
_cell_angle_alpha  64.98674
_cell_angle_beta   74.55144
_cell_angle_gamma  74.55144
_cell_volume       303.26574
_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 0.00000 0.00000 1.00000
  Li2 Li 1.00000 0.80970 0.19030 1.00000
  Li3 Li 0.00000 0.19030 0.80970 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.78211 0.21789 0.21789 1.00000
  La3 La 0.21789 0.78211 0.78211 1.00000
  Au1 Au 0.62313 0.06832 0.68542 1.00000
  Au2 Au 0.37687 0.93168 0.31458 1.00000
  Au3 Au 0.62313 0.68542 0.06832 1.00000
  Au4 Au 0.37687 0.31458 0.93168 1.00000
  Au5 Au 0.84507 0.80322 0.50664 1.00000
  Au6 Au 0.15493 0.19678 0.49336 1.00000
  Au7 Au 0.84507 0.50664 0.80322 1.00000
  Au8 Au 0.15493 0.49336 0.19678 1.00000
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