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SrLi2(SiPd)2

Alexandria ALEX

Alex-ID: agm002284594 · Space group: R-3m (#166)

Basic Information

Formula
SrLi2(SiPd)2
Alex-ID
agm002284594
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
129.17
ų
Cell a
4.3368
Å
Cell b
4.3368
Å
Cell c
8.3263
Å
α angle
74.80
°
β angle
74.80
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2(SiPd)2
Sr
1.00 · 14.3%
Si
2.00 · 28.6%
Pd
2.00 · 28.6%
Li
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.5171
eV/atom
Corrected total energy
-30.3685
eV
Raw total energy
-30.3685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
4.6721
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

SrSiPd Li2SiPd

Computed at

2018-12-26 17:26:24

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: agm002284594).

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 agm002284594
data_agm002284594
_cell_length_a     4.33675
_cell_length_b     4.33675
_cell_length_c     8.32634
_cell_angle_alpha  74.80111
_cell_angle_beta   74.80111
_cell_angle_gamma  59.93374
_cell_volume       129.17123
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.23612 0.23612 0.29321 1.00000
  Si2 Si 0.76388 0.76388 0.70679 1.00000
  Pd1 Pd 0.13306 0.13306 0.60017 1.00000
  Pd2 Pd 0.86694 0.86694 0.39983 1.00000
  Li1 Li 0.44604 0.44604 0.66089 1.00000
  Li2 Li 0.55396 0.55396 0.33911 1.00000
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