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LiCd3Au5

Alexandria ALEX

Alex-ID: agm003567136 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
LiCd3Au5
Alex-ID
agm003567136
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
343.91
ų
Cell a
5.7743
Å
Cell b
8.2933
Å
Cell c
8.2928
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd3Au5
Li
2.00 · 11.1%
Cd
6.00 · 33.3%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-0.1891
eV/atom
Corrected total energy
-45.5472
eV
Raw total energy
-45.5472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.3499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Cd2Au3 Li2Cd2Au5 CdAu

Computed at

2022-03-25 00:37:45.430365

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: agm003567136).

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 agm003567136
data_agm003567136
_cell_length_a     5.77428
_cell_length_b     8.29330
_cell_length_c     8.29279
_cell_angle_alpha  120.00206
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.91198
_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 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75000 0.34976 0.34977 1.00000
  Cd2 Cd 0.75000 0.99999 0.65023 1.00000
  Cd3 Cd 0.75000 0.65037 1.00000 1.00000
  Cd4 Cd 0.25000 0.65024 0.65023 1.00000
  Cd5 Cd 0.25000 0.00001 0.34977 1.00000
  Cd6 Cd 0.25000 0.34963 0.00000 1.00000
  Au1 Au 0.00000 0.66668 0.33336 1.00000
  Au2 Au 0.50000 0.33332 0.66664 1.00000
  Au3 Au 0.00000 0.33332 0.66664 1.00000
  Au4 Au 0.50000 0.66668 0.33336 1.00000
  Au5 Au 0.75000 0.69030 0.69021 1.00000
  Au6 Au 0.75000 0.00008 0.30979 1.00000
  Au7 Au 0.75000 0.30971 0.00000 1.00000
  Au8 Au 0.25000 0.30970 0.30979 1.00000
  Au9 Au 0.25000 0.99992 0.69021 1.00000
  Au10 Au 0.25000 0.69029 1.00000 1.00000
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