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Li3As2Au3

Alexandria ALEX

Alex-ID: agm005576243 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Li3As2Au3
Alex-ID
agm005576243
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
310.60
ų
Cell a
4.5520
Å
Cell b
4.5541
Å
Cell c
17.2979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3As2Au3
Li
6.00 · 37.5%
As
4.00 · 25.0%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.4371
eV/atom
Corrected total energy
-56.7388
eV
Raw total energy
-56.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1409
eV
DOS at Fermi level
4.4030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_267_spg194

Decomposition

LiAsAu Li2AsAu LiAu3

Computed at

2023-06-05 22:53:29.053446

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: agm005576243).

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 agm005576243
data_agm005576243
_cell_length_a     4.55199
_cell_length_b     4.55413
_cell_length_c     17.29792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98444
_cell_volume       310.59838
_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 0.83297 0.66594 0.45056 1.00000
  Li2 Li 0.16703 0.33406 0.95056 1.00000
  Li3 Li 0.83297 0.66594 0.04944 1.00000
  Li4 Li 0.16703 0.33406 0.54944 1.00000
  Li5 Li 0.50051 0.00101 0.25000 1.00000
  Li6 Li 0.49949 0.99899 0.75000 1.00000
  As1 As 0.83366 0.66733 0.89210 1.00000
  As2 As 0.16634 0.33267 0.39210 1.00000
  As3 As 0.83366 0.66733 0.60790 1.00000
  As4 As 0.16634 0.33267 0.10790 1.00000
  Au1 Au 0.49946 0.99892 0.41099 1.00000
  Au2 Au 0.50054 0.00108 0.91099 1.00000
  Au3 Au 0.49946 0.99892 0.08901 1.00000
  Au4 Au 0.50054 0.00108 0.58901 1.00000
  Au5 Au 0.16722 0.33444 0.25000 1.00000
  Au6 Au 0.83278 0.66556 0.75000 1.00000
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