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Li6Pd

Alexandria ALEX

Alex-ID: agm005547201 · Space group: R-3m (#166)

Basic Information

Formula
Li6Pd
Alex-ID
agm005547201
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.45
ų
Cell a
4.5070
Å
Cell b
4.5070
Å
Cell c
7.0600
Å
α angle
71.39
°
β angle
71.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Pd
Li
6.00 · 85.7%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.1599
eV/atom
Corrected total energy
-17.7949
eV
Raw total energy
-17.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1211
eV
DOS at Fermi level
3.3219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_7_spg166

Decomposition

Li15Pd4 Li

Computed at

2023-05-29 08:34:25.987422

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: agm005547201).

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 agm005547201
data_agm005547201
_cell_length_a     4.50696
_cell_length_b     4.50695
_cell_length_c     7.06001
_cell_angle_alpha  71.38615
_cell_angle_beta   71.38615
_cell_angle_gamma  59.99996
_cell_volume       115.45126
_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 0.71074 0.71074 0.86777 1.00000
  Li2 Li 0.42053 0.42053 0.73841 1.00000
  Li3 Li 0.13492 0.13492 0.59525 1.00000
  Li4 Li 0.86508 0.86508 0.40475 1.00000
  Li5 Li 0.57947 0.57947 0.26159 1.00000
  Li6 Li 0.28926 0.28926 0.13223 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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