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LiCu5Au6

Alexandria ALEX

Alex-ID: agm003676675 · Space group: Cmmm (#65)

Basic Information

Formula
LiCu5Au6
Alex-ID
agm003676675
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.09
ų
Cell a
8.1449
Å
Cell b
4.1504
Å
Cell c
6.5218
Å
α angle
71.45
°
β angle
80.86
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu5Au6
Li
1.00 · 8.3%
Cu
5.00 · 41.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.1060
eV/atom
Corrected total energy
-43.6501
eV
Raw total energy
-43.6501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0531
eV
DOS at Fermi level
3.9846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Cu2Au5 LiAu3 Cu

Computed at

2022-04-09 23:42:11.696825

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: agm003676675).

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 agm003676675
data_agm003676675
_cell_length_a     8.14492
_cell_length_b     4.15044
_cell_length_c     6.52177
_cell_angle_alpha  71.44598
_cell_angle_beta   80.85804
_cell_angle_gamma  60.04534
_cell_volume       181.08991
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.16202 0.67595 1.00000
  Cu2 Cu 0.00000 0.32902 0.34196 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 1.00000 0.67098 0.65804 1.00000
  Cu5 Cu 0.50000 0.83798 0.32405 1.00000
  Au1 Au 0.74646 0.08714 0.33267 1.00000
  Au2 Au 0.25354 0.58019 0.33267 1.00000
  Au3 Au 0.24156 0.25873 1.00000 1.00000
  Au4 Au 0.75844 0.74127 0.00000 1.00000
  Au5 Au 0.74646 0.41981 0.66733 1.00000
  Au6 Au 0.25354 0.91286 0.66733 1.00000
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