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Li4CdAu2

Alexandria ALEX

Alex-ID: agm078552680 · Space group: C2/m (#12)

Basic Information

Formula
Li4CdAu2
Alex-ID
agm078552680
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.32
ų
Cell a
4.7732
Å
Cell b
4.7732
Å
Cell c
6.6238
Å
α angle
79.66
°
β angle
100.34
°
γ angle
129.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CdAu2
Li
4.00 · 57.1%
Cd
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.4381
eV/atom
Corrected total energy
-18.2003
eV
Raw total energy
-18.2003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1321
eV
DOS at Fermi level
1.8230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_415_spg12

Decomposition

Li5Au3 Li2CdAu Li3Au

Computed at

2025-01-09 16:52:35

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: agm078552680).

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 agm078552680
data_agm078552680
_cell_length_a     4.77321
_cell_length_b     4.77321
_cell_length_c     6.62383
_cell_angle_alpha  79.66176
_cell_angle_beta   100.33824
_cell_angle_gamma  129.38287
_cell_volume       114.32395
_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 0.86589 0.13411 0.56420 1.00000
  Li2 Li 0.13411 0.86589 0.43580 1.00000
  Li3 Li 0.28832 0.71168 0.85530 1.00000
  Li4 Li 0.71168 0.28832 0.14470 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.41533 0.58467 0.28730 1.00000
  Au2 Au 0.58467 0.41533 0.71270 1.00000
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