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LiCd6Au5

Alexandria ALEX

Alex-ID: agm003676098 · Space group: Cmmm (#65)

Basic Information

Formula
LiCd6Au5
Alex-ID
agm003676098
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.80
ų
Cell a
9.1060
Å
Cell b
4.3619
Å
Cell c
6.9619
Å
α angle
71.74
°
β angle
81.41
°
γ angle
61.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd6Au5
Li
1.00 · 8.3%
Cd
6.00 · 50.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.2155
eV/atom
Corrected total energy
-26.4284
eV
Raw total energy
-26.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1013
eV
DOS at Fermi level
4.1469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LiCd3Au2 Cd3Au2 LiCdAu2

Computed at

2022-04-09 23:48:11.975820

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: agm003676098).

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 agm003676098
data_agm003676098
_cell_length_a     9.10601
_cell_length_b     4.36189
_cell_length_c     6.96192
_cell_angle_alpha  71.74371
_cell_angle_beta   81.40564
_cell_angle_gamma  61.50844
_cell_volume       230.79972
_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 0.75594 0.07689 0.33350 1.00000
  Cd2 Cd 0.24406 0.58961 0.33350 1.00000
  Cd3 Cd 0.25648 0.24343 1.00000 1.00000
  Cd4 Cd 0.74352 0.75657 0.00000 1.00000
  Cd5 Cd 0.75594 0.41039 0.66650 1.00000
  Cd6 Cd 0.24406 0.92311 0.66650 1.00000
  Au1 Au 0.50000 0.17067 0.65867 1.00000
  Au2 Au 1.00000 0.34473 0.31054 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.65527 0.68946 1.00000
  Au5 Au 0.50000 0.82933 0.34133 1.00000
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