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Li5Cd5Pd2

Alexandria ALEX

Alex-ID: agm005644762 · Space group: C2/m (#12)

Basic Information

Formula
Li5Cd5Pd2
Alex-ID
agm005644762
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.49
ų
Cell a
4.5968
Å
Cell b
7.2535
Å
Cell c
7.3600
Å
α angle
66.48
°
β angle
71.80
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Cd5Pd2
Li
5.00 · 41.7%
Cd
5.00 · 41.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.3103
eV/atom
Corrected total energy
-28.2963
eV
Raw total energy
-28.2963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Li3Cd3Pd2 LiCd

Computed at

2023-06-20 16:37:13.449086

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: agm005644762).

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 agm005644762
data_agm005644762
_cell_length_a     4.59683
_cell_length_b     7.25351
_cell_length_c     7.35997
_cell_angle_alpha  66.47986
_cell_angle_beta   71.80296
_cell_angle_gamma  71.52630
_cell_volume       208.49189
_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 0.92764 0.74034 0.40438 1.00000
  Li2 Li 0.24811 0.71135 0.79243 1.00000
  Li3 Li 0.75189 0.28865 0.20757 1.00000
  Li4 Li 0.07236 0.25966 0.59562 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.40712 0.25934 0.92642 1.00000
  Cd3 Cd 0.31502 0.01446 0.35549 1.00000
  Cd4 Cd 0.68498 0.98554 0.64451 1.00000
  Cd5 Cd 0.59288 0.74066 0.07358 1.00000
  Pd1 Pd 0.84487 0.51123 0.79903 1.00000
  Pd2 Pd 0.15513 0.48877 0.20097 1.00000
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