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Li2Cd2Pd2Au

Alexandria ALEX

Alex-ID: agm024279550 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd2Pd2Au
Alex-ID
agm024279550
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.84
ų
Cell a
4.9533
Å
Cell b
4.9533
Å
Cell c
6.4822
Å
α angle
82.94
°
β angle
97.06
°
γ angle
131.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd2Pd2Au
Li
2.00 · 28.6%
Cd
2.00 · 28.6%
Pd
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.4124
eV/atom
Corrected total energy
-22.2245
eV
Raw total energy
-22.2245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

LiCd4Pd3 Li2PdAu LiAu

Computed at

2025-05-19 10:16:02

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: agm024279550).

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 agm024279550
data_agm024279550
_cell_length_a     4.95329
_cell_length_b     4.95329
_cell_length_c     6.48224
_cell_angle_alpha  82.93716
_cell_angle_beta   97.06283
_cell_angle_gamma  131.60599
_cell_volume       117.83522
_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 0.29239 0.70761 0.83457 1.00000
  Li2 Li 0.70761 0.29239 0.16543 1.00000
  Cd1 Cd 0.42051 0.57949 0.28604 1.00000
  Cd2 Cd 0.57949 0.42051 0.71396 1.00000
  Pd1 Pd 0.85944 0.14056 0.58036 1.00000
  Pd2 Pd 0.14056 0.85944 0.41964 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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