Navigation

HEAS Data Platform · Materials Science Database

Li5As4Au

Alexandria ALEX

Alex-ID: agm006118548 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li5As4Au
Alex-ID
agm006118548
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.49
ų
Cell a
2.8668
Å
Cell b
2.8668
Å
Cell c
19.5276
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5As4Au
Li
5.00 · 50.0%
As
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.4834
eV/atom
Corrected total energy
-36.2782
eV
Raw total energy
-36.2782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
3.5737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Li3As7 Li2As Li2AsAu

Computed at

2023-10-11 07:57:27

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: agm006118548).

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 agm006118548
data_agm006118548
_cell_length_a     2.86683
_cell_length_b     2.86683
_cell_length_c     19.52761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.49217
_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 0.09769 1.00000
  Li2 Li 0.50000 0.50000 0.29621 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.50000 0.50000 0.70379 1.00000
  Li5 Li 0.50000 0.50000 0.90231 1.00000
  As1 As 0.00000 0.00000 0.19354 1.00000
  As2 As 0.00000 0.00000 0.39788 1.00000
  As3 As 0.00000 0.00000 0.60212 1.00000
  As4 As 0.00000 0.00000 0.80646 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link