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Li2Cu2Pd5

Alexandria ALEX

Alex-ID: agm005565327 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cu2Pd5
Alex-ID
agm005565327
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.96
ų
Cell a
3.8209
Å
Cell b
4.6927
Å
Cell c
8.2406
Å
α angle
72.96
°
β angle
76.59
°
γ angle
65.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cu2Pd5
Li
2.00 · 22.2%
Cu
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.1958
eV/atom
Corrected total energy
-39.8735
eV
Raw total energy
-39.8735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
6.4782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

LiCu5Pd6 LiPd3 LiCuPd2

Computed at

2023-06-02 22:18:16.797300

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: agm005565327).

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 agm005565327
data_agm005565327
_cell_length_a     3.82094
_cell_length_b     4.69271
_cell_length_c     8.24057
_cell_angle_alpha  72.96161
_cell_angle_beta   76.59475
_cell_angle_gamma  65.97629
_cell_volume       127.95907
_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 0.33411 0.77573 0.55606 1.00000
  Li2 Li 0.66589 0.22427 0.44394 1.00000
  Cu1 Cu 0.33318 0.44272 0.89091 1.00000
  Cu2 Cu 0.66682 0.55728 0.10909 1.00000
  Pd1 Pd 0.32905 0.11789 0.22400 1.00000
  Pd2 Pd 0.67095 0.88211 0.77600 1.00000
  Pd3 Pd 0.00074 0.66378 0.33475 1.00000
  Pd4 Pd 0.99926 0.33622 0.66525 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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