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Li2Cd5Pd12

Alexandria ALEX

Alex-ID: agm003369461 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd5Pd12
Alex-ID
agm003369461
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.65
ų
Cell a
6.0510
Å
Cell b
7.8086
Å
Cell c
7.4763
Å
α angle
76.89
°
β angle
90.00
°
γ angle
112.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd5Pd12
Li
2.00 · 10.5%
Cd
5.00 · 26.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.1925
eV/atom
Corrected total energy
-74.4170
eV
Raw total energy
-74.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
7.2751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_52_spg12

Decomposition

Cd2Pd3 CdPd2 Li3Pd5

Computed at

2022-02-07 02:30:28.086158

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: agm003369461).

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 agm003369461
data_agm003369461
_cell_length_a     6.05098
_cell_length_b     7.80863
_cell_length_c     7.47631
_cell_angle_alpha  76.88931
_cell_angle_beta   90.00000
_cell_angle_gamma  112.79623
_cell_volume       315.64943
_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 0.67556 1.00000 1.00000 1.00000
  Li2 Li 0.32444 0.00000 0.00000 1.00000
  Cd1 Cd 0.23138 0.46277 0.77012 1.00000
  Cd2 Cd 0.30364 0.60728 0.21455 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.69636 0.39272 0.78545 1.00000
  Cd5 Cd 0.76862 0.53723 0.22988 1.00000
  Pd1 Pd 0.95698 0.91397 0.18227 1.00000
  Pd2 Pd 0.07874 0.70840 0.89493 1.00000
  Pd3 Pd 0.62966 0.70840 0.89493 1.00000
  Pd4 Pd 0.10232 0.69489 0.50128 1.00000
  Pd5 Pd 0.59256 0.69489 0.50128 1.00000
  Pd6 Pd 0.49064 0.98129 0.68459 1.00000
  Pd7 Pd 0.50936 0.01871 0.31541 1.00000
  Pd8 Pd 0.89768 0.30511 0.49872 1.00000
  Pd9 Pd 0.40744 0.30511 0.49872 1.00000
  Pd10 Pd 0.92126 0.29160 0.10507 1.00000
  Pd11 Pd 0.37034 0.29160 0.10507 1.00000
  Pd12 Pd 0.04302 0.08603 0.81773 1.00000
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