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Li8ScPd6

Alexandria ALEX

Alex-ID: agm072128115 · Space group: P1 (#1)

Basic Information

Formula
Li8ScPd6
Alex-ID
agm072128115
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.35
ų
Cell a
4.8989
Å
Cell b
7.1196
Å
Cell c
6.9719
Å
α angle
73.39
°
β angle
85.19
°
γ angle
73.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8ScPd6
Li
8.00 · 53.3%
Sc
1.00 · 6.7%
Pd
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.4300
eV/atom
Corrected total energy
-59.2497
eV
Raw total energy
-59.2497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_611_spg1

Decomposition

LiScPd2 LiSc2Pd5 Li2Pd

Computed at

2024-10-06 16:48:41.422422

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: agm072128115).

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 agm072128115
data_agm072128115
_cell_length_a     4.89890
_cell_length_b     7.11964
_cell_length_c     6.97186
_cell_angle_alpha  73.38932
_cell_angle_beta   85.19099
_cell_angle_gamma  73.43699
_cell_volume       223.35042
_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 0.21745 0.39000 0.33026 1.00000
  Li2 Li 0.64091 0.74736 0.65896 1.00000
  Li3 Li 0.79305 0.18027 0.36000 1.00000
  Li4 Li 0.57069 0.61620 0.33282 1.00000
  Li5 Li 0.27671 0.52226 0.67680 1.00000
  Li6 Li 0.05905 0.94106 0.65642 1.00000
  Li7 Li 0.70021 0.88581 0.01821 1.00000
  Li8 Li 0.88873 0.51638 0.99265 1.00000
  Sc1 Sc 0.11523 0.09039 0.00198 1.00000
  Pd1 Pd 0.99760 0.77711 0.34536 1.00000
  Pd2 Pd 0.46283 0.12931 0.68323 1.00000
  Pd3 Pd 0.54090 0.29051 0.00443 1.00000
  Pd4 Pd 0.86320 0.35794 0.65089 1.00000
  Pd5 Pd 0.39597 0.00343 0.33692 1.00000
  Pd6 Pd 0.29697 0.69878 0.99312 1.00000
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