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Li6PdPt5

Alexandria ALEX

Alex-ID: agm063672398 · Space group: C2/m (#12)

Basic Information

Formula
Li6PdPt5
Alex-ID
agm063672398
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.95
ų
Cell a
4.7813
Å
Cell b
4.7813
Å
Cell c
8.6292
Å
α angle
84.72
°
β angle
95.28
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6PdPt5
Li
6.00 · 50.0%
Pd
1.00 · 8.3%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.5656
eV/atom
Corrected total energy
-53.9031
eV
Raw total energy
-53.9031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.8227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

LiPd LiPt

Computed at

2025-02-02 08:43:08

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: agm063672398).

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 agm063672398
data_agm063672398
_cell_length_a     4.78130
_cell_length_b     4.78130
_cell_length_c     8.62922
_cell_angle_alpha  84.71963
_cell_angle_beta   95.28037
_cell_angle_gamma  60.01411
_cell_volume       167.94811
_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 0.41858 0.91695 0.74986 1.00000
  Li2 Li 0.91695 0.41858 0.25014 1.00000
  Li3 Li 0.25243 0.74757 0.25019 1.00000
  Li4 Li 0.74757 0.25243 0.74981 1.00000
  Li5 Li 0.08305 0.58142 0.74986 1.00000
  Li6 Li 0.58142 0.08305 0.25014 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.83350 0.83350 0.00000 1.00000
  Pt2 Pt 0.66665 0.66665 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.33335 0.33335 0.50000 1.00000
  Pt5 Pt 0.16650 0.16650 0.00000 1.00000
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