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Li5(CdPd)2

Alexandria ALEX

Alex-ID: agm003313634 · Space group: Ima2 (#46)

Basic Information

Formula
Li5(CdPd)2
Alex-ID
agm003313634
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
310.23
ų
Cell a
5.6168
Å
Cell b
5.1609
Å
Cell c
11.3614
Å
α angle
103.13
°
β angle
104.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(CdPd)2
Li
10.00 · 55.6%
Cd
4.00 · 22.2%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-46.9698
eV
Raw total energy
-46.9698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.0710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_388_spg46

Decomposition

Li2Cd Li2CdPd Li2Pd

Computed at

2022-01-20 05:38:55.836295

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: agm003313634).

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 agm003313634
data_agm003313634
_cell_length_a     5.61684
_cell_length_b     5.16087
_cell_length_c     11.36142
_cell_angle_alpha  103.12773
_cell_angle_beta   104.31124
_cell_angle_gamma  90.00000
_cell_volume       310.23153
_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 0.06216 0.71514 0.75043 1.00000
  Li2 Li 0.93784 0.96471 0.24957 1.00000
  Li3 Li 0.18827 0.21514 0.75043 1.00000
  Li4 Li 0.81173 0.46471 0.24957 1.00000
  Li5 Li 0.47084 0.87228 0.29485 1.00000
  Li6 Li 0.52916 0.57743 0.70515 1.00000
  Li7 Li 0.32401 0.37228 0.29485 1.00000
  Li8 Li 0.67599 0.07743 0.70515 1.00000
  Li9 Li 0.33217 0.80938 0.50000 1.00000
  Li10 Li 0.66783 0.30938 0.50000 1.00000
  Cd1 Cd 1.00000 0.03476 0.00000 1.00000
  Cd2 Cd 0.50000 0.53476 0.00000 1.00000
  Cd3 Cd 0.14897 0.30419 0.50000 1.00000
  Cd4 Cd 0.85103 0.80419 0.50000 1.00000
  Pd1 Pd 0.13189 0.58954 0.12095 1.00000
  Pd2 Pd 0.86811 0.46859 0.87904 1.00000
  Pd3 Pd 0.48907 0.08954 0.12095 1.00000
  Pd4 Pd 0.51093 0.96859 0.87905 1.00000
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