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Li5Cd2Au5

Alexandria ALEX

Alex-ID: agm005644735 · Space group: C2/m (#12)

Basic Information

Formula
Li5Cd2Au5
Alex-ID
agm005644735
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.90
ų
Cell a
3.9743
Å
Cell b
8.5214
Å
Cell c
6.6719
Å
α angle
98.53
°
β angle
72.67
°
γ angle
76.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Cd2Au5
Li
5.00 · 41.7%
Cd
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-0.4428
eV/atom
Corrected total energy
-33.1162
eV
Raw total energy
-33.1162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
2.8463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LiCd2Au LiAu

Computed at

2023-06-19 02:27:48.658773

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: agm005644735).

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 agm005644735
data_agm005644735
_cell_length_a     3.97429
_cell_length_b     8.52140
_cell_length_c     6.67191
_cell_angle_alpha  98.52529
_cell_angle_beta   72.67225
_cell_angle_gamma  76.51477
_cell_volume       203.90335
_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 0.68035 0.23861 0.40070 1.00000
  Li2 Li 0.01851 0.22687 0.73611 1.00000
  Li3 Li 0.98149 0.77313 0.26389 1.00000
  Li4 Li 0.31965 0.76139 0.59930 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.34529 0.49116 0.81825 1.00000
  Cd2 Cd 0.65471 0.50884 0.18175 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.65754 0.75721 0.92772 1.00000
  Au3 Au 0.33097 0.00396 0.33410 1.00000
  Au4 Au 0.66903 0.99604 0.66590 1.00000
  Au5 Au 0.34246 0.24279 0.07228 1.00000
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