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LiCd12Au7

Alexandria ALEX

Alex-ID: agm003702425 · Space group: R-3 (#148)

Basic Information

Formula
LiCd12Au7
Alex-ID
agm003702425
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
410.77
ų
Cell a
7.8396
Å
Cell b
7.8396
Å
Cell c
7.8396
Å
α angle
106.10
°
β angle
106.10
°
γ angle
106.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd12Au7
Li
1.00 · 5.0%
Cd
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.1585
eV/atom
Corrected total energy
-39.1088
eV
Raw total energy
-39.1088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

Cd3Au2 Li3(Cd2Au)4 Cd3Au

Computed at

2022-04-13 18:39:50.246363

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: agm003702425).

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 agm003702425
data_agm003702425
_cell_length_a     7.83965
_cell_length_b     7.83965
_cell_length_c     7.83965
_cell_angle_alpha  106.09502
_cell_angle_beta   106.09502
_cell_angle_gamma  106.09502
_cell_volume       410.77244
_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
  Cd1 Cd 0.78037 0.34090 0.63851 1.00000
  Cd2 Cd 0.65910 0.36149 0.21963 1.00000
  Cd3 Cd 0.39890 0.03319 0.29099 1.00000
  Cd4 Cd 0.96681 0.70901 0.60110 1.00000
  Cd5 Cd 0.36149 0.21963 0.65910 1.00000
  Cd6 Cd 0.70901 0.60110 0.96681 1.00000
  Cd7 Cd 0.29099 0.39890 0.03319 1.00000
  Cd8 Cd 0.63851 0.78037 0.34090 1.00000
  Cd9 Cd 0.03319 0.29099 0.39890 1.00000
  Cd10 Cd 0.60110 0.96681 0.70901 1.00000
  Cd11 Cd 0.34090 0.63851 0.78037 1.00000
  Cd12 Cd 0.21963 0.65910 0.36149 1.00000
  Au1 Au 0.09413 0.68171 0.98007 1.00000
  Au2 Au 0.31829 0.01993 0.90587 1.00000
  Au3 Au 0.01993 0.90587 0.31829 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.98007 0.09413 0.68171 1.00000
  Au6 Au 0.68171 0.98007 0.09413 1.00000
  Au7 Au 0.90587 0.31829 0.01993 1.00000
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