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Li3Cu2Pd7

Alexandria ALEX

Alex-ID: agm005604653 · Space group: P-1 (#2)

Basic Information

Formula
Li3Cu2Pd7
Alex-ID
agm005604653
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.34
ų
Cell a
4.7751
Å
Cell b
4.5712
Å
Cell c
9.3194
Å
α angle
100.19
°
β angle
74.44
°
γ angle
109.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cu2Pd7
Li
3.00 · 25.0%
Cu
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-51.8148
eV
Raw total energy
-51.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_225_spg2

Decomposition

LiPd3 LiCuPd2

Computed at

2023-06-13 11:33:31.440989

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: agm005604653).

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 agm005604653
data_agm005604653
_cell_length_a     4.77512
_cell_length_b     4.57121
_cell_length_c     9.31939
_cell_angle_alpha  100.18953
_cell_angle_beta   74.44083
_cell_angle_gamma  109.05149
_cell_volume       184.34145
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.96571 0.07180 0.35316 1.00000
  Li3 Li 0.03429 0.92820 0.64684 1.00000
  Cu1 Cu 0.41481 0.64047 0.30039 1.00000
  Cu2 Cu 0.58519 0.35953 0.69961 1.00000
  Pd1 Pd 0.49355 0.22643 0.42997 1.00000
  Pd2 Pd 0.50645 0.77357 0.57003 1.00000
  Pd3 Pd 0.95025 0.53872 0.17387 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.04975 0.46128 0.82613 1.00000
  Pd6 Pd 0.55760 0.93203 0.85136 1.00000
  Pd7 Pd 0.44240 0.06797 0.14864 1.00000
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