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LiCu6Pd5

Alexandria ALEX

Alex-ID: agm006090944 · Space group: Cmmm (#65)

Basic Information

Formula
LiCu6Pd5
Alex-ID
agm006090944
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.67
ų
Cell a
4.2784
Å
Cell b
5.9211
Å
Cell c
6.7683
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu6Pd5
Pd
5.00 · 41.7%
Cu
6.00 · 50.0%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.1273
eV/atom
Corrected total energy
-54.3653
eV
Raw total energy
-54.3653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LiCu5Pd6 Cu2Pd LiCuPd2

Computed at

2023-08-31 00:10:35.631777

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: agm006090944).

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 agm006090944
data_agm006090944
_cell_length_a     4.27845
_cell_length_b     5.92114
_cell_length_c     6.76833
_cell_angle_alpha  89.99998
_cell_angle_beta   71.57497
_cell_angle_gamma  89.99995
_cell_volume       162.67453
_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
  Pd1 Pd 0.66496 0.50000 0.67009 1.00000
  Pd2 Pd 0.33338 0.00000 0.33323 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.66662 1.00000 0.66677 1.00000
  Pd5 Pd 0.33504 0.50000 0.32991 1.00000
  Cu1 Cu 0.83452 0.75165 0.33097 1.00000
  Cu2 Cu 0.83451 0.24835 0.33097 1.00000
  Cu3 Cu 0.50001 0.24301 0.00000 1.00000
  Cu4 Cu 0.49999 0.75699 1.00000 1.00000
  Cu5 Cu 0.16549 0.75165 0.66903 1.00000
  Cu6 Cu 0.16548 0.24835 0.66903 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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