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Li2CuPd5Pt

Alexandria ALEX

Alex-ID: agm005175889 · Space group: I4/mcm (#140)

Basic Information

Formula
Li2CuPd5Pt
Alex-ID
agm005175889
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
259.62
ų
Cell a
6.7356
Å
Cell b
6.7356
Å
Cell c
7.4452
Å
α angle
116.89
°
β angle
116.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuPd5Pt
Li
4.00 · 22.2%
Cu
2.00 · 11.1%
Pd
10.00 · 55.6%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2406
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-81.1394
eV
Raw total energy
-81.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0734
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

LiCu5Pd6 LiPd2Pt LiCuPd2 LiPd3

Computed at

2023-01-08 08:34:39.487083

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: agm005175889).

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 agm005175889
data_agm005175889
_cell_length_a     6.73564
_cell_length_b     6.73564
_cell_length_c     7.44516
_cell_angle_alpha  116.89457
_cell_angle_beta   116.89457
_cell_angle_gamma  90.00000
_cell_volume       259.61923
_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 0.10287 0.39713 0.00000 1.00000
  Li2 Li 0.60287 0.10287 1.00000 1.00000
  Li3 Li 0.39713 0.89713 0.00000 1.00000
  Li4 Li 0.89713 0.60287 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.91251 0.41251 0.26385 1.00000
  Pd2 Pd 0.64866 0.14866 0.73615 1.00000
  Pd3 Pd 0.08749 0.58749 0.73615 1.00000
  Pd4 Pd 0.14866 0.08749 0.73615 1.00000
  Pd5 Pd 0.58749 0.64866 0.73615 1.00000
  Pd6 Pd 0.85134 0.91251 0.26385 1.00000
  Pd7 Pd 0.41251 0.35134 0.26385 1.00000
  Pd8 Pd 0.35134 0.85134 0.26385 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.25000 0.50000 1.00000
  Pt2 Pt 0.75000 0.75000 0.50000 1.00000
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