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Li5PdPt

Alexandria ALEX

Alex-ID: agm005759329 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li5PdPt
Alex-ID
agm005759329
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
109.30
ų
Cell a
4.1435
Å
Cell b
4.1435
Å
Cell c
6.3660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5PdPt
Li
5.00 · 71.4%
Pd
1.00 · 14.3%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.2927
eV/atom
Corrected total energy
-22.8991
eV
Raw total energy
-22.8991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

Li15Pt4 Li2Pd Li2Pt

Computed at

2023-07-14 07:45:01.086068

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: agm005759329).

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 agm005759329
data_agm005759329
_cell_length_a     4.14352
_cell_length_b     4.14352
_cell_length_c     6.36600
_cell_angle_alpha  90.00027
_cell_angle_beta   90.00046
_cell_angle_gamma  89.93314
_cell_volume       109.29636
_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 0.99999 0.23248 1.00000
  Li2 Li 0.99999 0.50000 0.23248 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.00002 0.50000 0.76752 1.00000
  Li5 Li 0.50000 0.00001 0.76752 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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