Li3(Cd2Pd)4

Alexandria ALEX

Alex-ID: agm005703569 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula

Li3(Cd2Pd)4

Alex-ID

agm005703569

Elements

Sites

Space group

Pm-3m (#221)

Crystal system

cubic

Volume

556.45

Å³

Cell a

9.2324

Cell b

9.2324

Cell c

9.2324

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3(Cd2Pd)4

6.00 · 20.0%

16.00 · 53.3%

8.00 · 26.7%

Energy & Stability

Energy above hull

0.0071

eV/atom

Formation energy

-0.3700

eV/atom

Corrected total energy

-78.9018

Raw total energy

-78.9018

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.2465

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_74_spg221

Decomposition

LiCd4Pd3 Cd9Pd2 LiCd2Pd

Computed at

2023-06-29 18:10:52.925786

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: agm005703569).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005703569
data_agm005703569
_cell_length_a     9.23236
_cell_length_b     9.23236
_cell_length_c     9.23236
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       556.44559
_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 0.75029 0.75029 0.24971 1.00000
  Li2 Li 0.24971 0.24971 0.75029 1.00000
  Li3 Li 0.75029 0.24971 0.24971 1.00000
  Li4 Li 0.24971 0.75029 0.75029 1.00000
  Li5 Li 0.75029 0.24971 0.75029 1.00000
  Li6 Li 0.24971 0.75029 0.24971 1.00000
  Cd1 Cd 0.61616 0.12795 0.12795 1.00000
  Cd2 Cd 0.38384 0.87205 0.87205 1.00000
  Cd3 Cd 0.12795 0.12795 0.61616 1.00000
  Cd4 Cd 0.12795 0.12795 0.12795 1.00000
  Cd5 Cd 0.87205 0.87205 0.38384 1.00000
  Cd6 Cd 0.87205 0.87205 0.87205 1.00000
  Cd7 Cd 0.12795 0.61616 0.12795 1.00000
  Cd8 Cd 0.87205 0.38384 0.87205 1.00000
  Cd9 Cd 0.88349 0.37217 0.37217 1.00000
  Cd10 Cd 0.11651 0.62783 0.62783 1.00000
  Cd11 Cd 0.37217 0.37217 0.88349 1.00000
  Cd12 Cd 0.37217 0.37217 0.37217 1.00000
  Cd13 Cd 0.62783 0.62783 0.11651 1.00000
  Cd14 Cd 0.62783 0.62783 0.62783 1.00000
  Cd15 Cd 0.37217 0.88349 0.37217 1.00000
  Cd16 Cd 0.62783 0.11651 0.62783 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  Pd5 Pd 0.00000 0.50000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pd7 Pd 0.00000 0.50000 0.00000 1.00000
  Pd8 Pd 0.50000 0.50000 0.50000 1.00000

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