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Li3Au4

Alexandria ALEX

Alex-ID: agm005534286 · Space group: R-3m (#166)

Basic Information

Formula
Li3Au4
Alex-ID
agm005534286
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.03
ų
Cell a
4.5486
Å
Cell b
4.5486
Å
Cell c
6.9989
Å
α angle
70.83
°
β angle
70.83
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Au4
Li
3.00 · 42.9%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-21.6516
eV
Raw total energy
-21.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_32_spg160

Decomposition

Li3Au5 LiAu

Computed at

2023-05-27 20:13:36.111522

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: agm005534286).

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 agm005534286
data_agm005534286
_cell_length_a     4.54863
_cell_length_b     4.54863
_cell_length_c     6.99888
_cell_angle_alpha  70.83361
_cell_angle_beta   70.83156
_cell_angle_gamma  59.98971
_cell_volume       116.03345
_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 0.27459 0.27463 0.17651 1.00000
  Li2 Li 0.72541 0.72537 0.82349 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.58789 0.58792 0.23791 1.00000
  Au2 Au 0.86508 0.86512 0.40511 1.00000
  Au3 Au 0.13492 0.13488 0.59489 1.00000
  Au4 Au 0.41211 0.41208 0.76209 1.00000
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