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LiCdAu3

Alexandria ALEX

Alex-ID: agm005753612 · Space group: C2/c (#15)

Basic Information

Formula
LiCdAu3
Alex-ID
agm005753612
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
177.43
ų
Cell a
4.9984
Å
Cell b
4.9915
Å
Cell c
7.8842
Å
α angle
84.67
°
β angle
71.51
°
γ angle
72.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCdAu3
Li
2.00 · 20.0%
Cd
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.3178
eV/atom
Corrected total energy
-28.5169
eV
Raw total energy
-28.5169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0632
eV
DOS at Fermi level
3.2002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5573_spg15

Decomposition

Cd2Au3 Li2Cd2Au5 LiAu3

Computed at

2023-07-04 13:38:30.853364

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: agm005753612).

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 agm005753612
data_agm005753612
_cell_length_a     4.99838
_cell_length_b     4.99148
_cell_length_c     7.88420
_cell_angle_alpha  84.66913
_cell_angle_beta   71.51172
_cell_angle_gamma  72.00656
_cell_volume       177.42628
_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 0.34938 0.34403 0.02047 1.00000
  Li2 Li 0.06214 0.84472 0.59412 1.00000
  Cd1 Cd 0.85694 0.84445 0.00491 1.00000
  Cd2 Cd 0.55407 0.34429 0.60964 1.00000
  Au1 Au 0.15377 0.34384 0.41173 1.00000
  Au2 Au 0.95412 0.34317 0.80812 1.00000
  Au3 Au 0.65245 0.84338 0.41382 1.00000
  Au4 Au 0.75864 0.34542 0.20071 1.00000
  Au5 Au 0.25724 0.84500 0.20282 1.00000
  Au6 Au 0.45678 0.84570 0.80643 1.00000
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