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LiPd5Pt

Alexandria ALEX

Alex-ID: agm005759323 · Space group: C2/c (#15)

Basic Information

Formula
LiPd5Pt
Alex-ID
agm005759323
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.17
ų
Cell a
6.2560
Å
Cell b
6.2560
Å
Cell c
13.1341
Å
α angle
79.77
°
β angle
141.93
°
γ angle
73.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPd5Pt
Li
2.00 · 14.3%
Pd
10.00 · 71.4%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2256
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-67.7415
eV
Raw total energy
-67.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5451
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC5_567_spg15

Decomposition

LiPd7 LiPd5Pt2 LiPdPt2

Computed at

2023-07-14 09:16:52.450556

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: agm005759323).

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 agm005759323
data_agm005759323
_cell_length_a     6.25599
_cell_length_b     6.25596
_cell_length_c     13.13415
_cell_angle_alpha  79.77285
_cell_angle_beta   141.93323
_cell_angle_gamma  73.73350
_cell_volume       225.16669
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.92110 0.33664 0.11900 1.00000
  Pd2 Pd 0.58133 0.46315 0.63707 1.00000
  Pd3 Pd 0.28236 0.19790 0.61900 1.00000
  Pd4 Pd 0.54684 0.29684 0.25000 1.00000
  Pd5 Pd 0.32608 0.94426 0.86294 1.00000
  Pd6 Pd 0.67392 0.05574 0.13706 1.00000
  Pd7 Pd 0.45316 0.70316 0.75000 1.00000
  Pd8 Pd 0.71764 0.80210 0.38100 1.00000
  Pd9 Pd 0.41867 0.53685 0.36293 1.00000
  Pd10 Pd 0.07890 0.66336 0.88100 1.00000
  Pt1 Pt 0.81622 0.56622 0.25000 1.00000
  Pt2 Pt 0.18378 0.43378 0.75000 1.00000
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