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Li3Cd2Au

Alexandria ALEX

Alex-ID: agm034632556 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Li3Cd2Au
Alex-ID
agm034632556
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
101.69
ų
Cell a
4.5776
Å
Cell b
4.5776
Å
Cell c
5.6037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cd2Au
Li
3.00 · 50.0%
Cd
2.00 · 33.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.3516
eV/atom
Corrected total energy
-12.9757
eV
Raw total energy
-12.9757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

Li6Cd5Au Li2CdAu

Computed at

2025-04-15 06:33:04

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: agm034632556).

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 agm034632556
data_agm034632556
_cell_length_a     4.57756
_cell_length_b     4.57756
_cell_length_c     5.60373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       101.68933
_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
  Li2 Li 0.66667 0.33333 0.34303 1.00000
  Li3 Li 0.33333 0.66667 0.65697 1.00000
  Cd1 Cd 0.66667 0.33333 0.83034 1.00000
  Cd2 Cd 0.33333 0.66667 0.16966 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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