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Li2CdPd6

Alexandria ALEX

Alex-ID: agm005677626 · Space group: Immm (#71)

Basic Information

Formula
Li2CdPd6
Alex-ID
agm005677626
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
139.23
ų
Cell a
2.8108
Å
Cell b
7.3763
Å
Cell c
7.3763
Å
α angle
69.32
°
β angle
100.93
°
γ angle
100.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CdPd6
Li
2.00 · 22.2%
Cd
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.2651
eV/atom
Corrected total energy
-38.2943
eV
Raw total energy
-38.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.7316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1056_spg71

Decomposition

CdPd2 Li3Pd5 LiPd3

Computed at

2023-07-08 12:35:53.829531

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: agm005677626).

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 agm005677626
data_agm005677626
_cell_length_a     2.81082
_cell_length_b     7.37633
_cell_length_c     7.37633
_cell_angle_alpha  69.31745
_cell_angle_beta   100.93317
_cell_angle_gamma  100.93318
_cell_volume       139.22531
_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 0.88942 0.33348 0.33348 1.00000
  Li2 Li 0.22221 0.66658 0.66658 1.00000
  Cd1 Cd 0.55527 0.99995 0.99995 1.00000
  Pd1 Pd 0.22521 0.00213 0.33775 1.00000
  Pd2 Pd 0.88562 0.99790 0.66215 1.00000
  Pd3 Pd 0.88562 0.66215 0.99790 1.00000
  Pd4 Pd 0.55573 0.33968 0.66037 1.00000
  Pd5 Pd 0.55573 0.66037 0.33968 1.00000
  Pd6 Pd 0.22521 0.33775 0.00213 1.00000
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