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Sr3(LiPd)4

Alexandria ALEX

Alex-ID: agm003380985 · Space group: I-43m (#217)

Basic Information

Formula
Sr3(LiPd)4
Alex-ID
agm003380985
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
243.20
ų
Cell a
6.8108
Å
Cell b
6.8108
Å
Cell c
6.8108
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(LiPd)4
Sr
3.00 · 27.3%
Li
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0974
eV/atom
Formation energy
-0.3713
eV/atom
Corrected total energy
-37.5793
eV
Raw total energy
-37.5793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5981
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

SrLiPd Sr2LiPd2 Li2Pd

Computed at

2022-02-09 04:11:19.188008

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: agm003380985).

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 agm003380985
data_agm003380985
_cell_length_a     6.81078
_cell_length_b     6.81078
_cell_length_c     6.81078
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       243.20265
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.24828 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.24828 1.00000
  Li3 Li 0.24828 0.00000 0.00000 1.00000
  Li4 Li 0.75172 0.75172 0.75172 1.00000
  Pd1 Pd 0.00000 0.61074 0.00000 1.00000
  Pd2 Pd 0.61074 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.61074 1.00000
  Pd4 Pd 0.38926 0.38926 0.38926 1.00000
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