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LiCu2Pd3

Alexandria ALEX

Alex-ID: agm005713437 · Space group: Cmmm (#65)

Basic Information

Formula
LiCu2Pd3
Alex-ID
agm005713437
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.03
ų
Cell a
4.2524
Å
Cell b
6.7312
Å
Cell c
6.0398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2Pd3
Li
2.00 · 16.7%
Cu
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.2058
eV/atom
Corrected total energy
-54.0935
eV
Raw total energy
-54.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.6739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

LiCu5Pd6 LiCuPd2

Computed at

2023-08-22 10:46:00.996159

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: agm005713437).

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 agm005713437
data_agm005713437
_cell_length_a     4.25235
_cell_length_b     6.73117
_cell_length_c     6.03980
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00003
_cell_angle_gamma  71.58660
_cell_volume       164.02807
_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 0.33565 0.32869 1.00000 1.00000
  Li2 Li 0.66435 0.67131 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.33167 0.33665 0.50000 1.00000
  Cu4 Cu 0.66833 0.66335 0.50000 1.00000
  Pd1 Pd 0.83343 0.33313 0.75228 1.00000
  Pd2 Pd 0.50000 1.00000 0.24956 1.00000
  Pd3 Pd 0.16657 0.66687 0.24772 1.00000
  Pd4 Pd 0.83343 0.33313 0.24772 1.00000
  Pd5 Pd 0.16657 0.66687 0.75228 1.00000
  Pd6 Pd 0.50000 0.00000 0.75044 1.00000
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