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LiPd4Pt

Alexandria ALEX

Alex-ID: agm005751269 · Space group: P-1 (#2)

Basic Information

Formula
LiPd4Pt
Alex-ID
agm005751269
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.95
ų
Cell a
7.6882
Å
Cell b
6.2244
Å
Cell c
4.8159
Å
α angle
105.28
°
β angle
113.66
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPd4Pt
Li
2.00 · 16.7%
Pd
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.1793
eV/atom
Corrected total energy
-59.6978
eV
Raw total energy
-59.6977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
19.6472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2633_spg2

Decomposition

LiPd7 LiPdPt2

Computed at

2023-07-29 04:04:31.531283

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: agm005751269).

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 agm005751269
data_agm005751269
_cell_length_a     7.68818
_cell_length_b     6.22438
_cell_length_c     4.81590
_cell_angle_alpha  105.28074
_cell_angle_beta   113.65605
_cell_angle_gamma  107.92882
_cell_volume       179.94777
_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 0.28641 0.41501 0.74107 1.00000
  Li2 Li 0.71359 0.58499 0.25893 1.00000
  Pd1 Pd 0.87572 0.25070 0.25078 1.00000
  Pd2 Pd 0.37932 0.25976 0.25160 1.00000
  Pd3 Pd 0.96342 0.09157 0.75356 1.00000
  Pd4 Pd 0.45596 0.08315 0.74708 1.00000
  Pd5 Pd 0.12428 0.74930 0.74922 1.00000
  Pd6 Pd 0.62068 0.74024 0.74840 1.00000
  Pd7 Pd 0.03658 0.90843 0.24644 1.00000
  Pd8 Pd 0.54404 0.91685 0.25292 1.00000
  Pt1 Pt 0.79062 0.41787 0.75238 1.00000
  Pt2 Pt 0.20938 0.58213 0.24762 1.00000
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