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Li2Cd5Au4

Alexandria ALEX

Alex-ID: agm005681602 · Space group: Immm (#71)

Basic Information

Formula
Li2Cd5Au4
Alex-ID
agm005681602
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
223.21
ų
Cell a
3.1879
Å
Cell b
7.5800
Å
Cell c
10.1130
Å
α angle
112.04
°
β angle
99.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd5Au4
Li
2.00 · 18.2%
Cd
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.2176
eV/atom
Corrected total energy
-23.9484
eV
Raw total energy
-23.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.9061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

LiCd3Au2 LiCdAu2

Computed at

2023-06-22 00:31:53.894354

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: agm005681602).

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 agm005681602
data_agm005681602
_cell_length_a     3.18793
_cell_length_b     7.57997
_cell_length_c     10.11305
_cell_angle_alpha  112.04256
_cell_angle_beta   99.06848
_cell_angle_gamma  90.00000
_cell_volume       223.21436
_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 0.41848 0.41760 0.83696 1.00000
  Li2 Li 0.58152 0.58240 0.16304 1.00000
  Cd1 Cd 0.84684 0.06084 0.69368 1.00000
  Cd2 Cd 0.15316 0.93916 0.30632 1.00000
  Cd3 Cd 0.84602 0.63086 0.69205 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
  Cd5 Cd 0.15398 0.36914 0.30795 1.00000
  Au1 Au 0.27823 0.27722 0.55645 1.00000
  Au2 Au 0.00046 0.30719 0.00093 1.00000
  Au3 Au 0.72177 0.72278 0.44355 1.00000
  Au4 Au 0.99954 0.69281 0.99907 1.00000
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