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LiIn2Si2Pd5

Alexandria ALEX

Alex-ID: agm005133371 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiIn2Si2Pd5
Alex-ID
agm005133371
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
327.41
ų
Cell a
3.2810
Å
Cell b
9.9895
Å
Cell c
9.9895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn2Si2Pd5
Li
2.00 · 10.0%
In
4.00 · 20.0%
Si
4.00 · 20.0%
Pd
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-0.3937
eV/atom
Corrected total energy
-96.4014
eV
Raw total energy
-96.4014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Li(Si2Pd3)2 LiSiPd2 SiPd2 In3Pd2

Computed at

2022-07-14 22:18:37.193512

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: agm005133371).

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 agm005133371
data_agm005133371
_cell_length_a     3.28103
_cell_length_b     9.98946
_cell_length_c     9.98946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.41195
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.67943 0.17943 1.00000
  In2 In 0.00000 0.32057 0.82057 1.00000
  In3 In 0.00000 0.17943 0.32057 1.00000
  In4 In 0.00000 0.82057 0.67943 1.00000
  Si1 Si 0.00000 0.13406 0.63406 1.00000
  Si2 Si 0.00000 0.86594 0.36594 1.00000
  Si3 Si 0.00000 0.63406 0.86594 1.00000
  Si4 Si 0.00000 0.36594 0.13406 1.00000
  Pd1 Pd 0.50000 0.21405 0.02919 1.00000
  Pd2 Pd 0.50000 0.78595 0.97081 1.00000
  Pd3 Pd 0.50000 0.02919 0.78595 1.00000
  Pd4 Pd 0.50000 0.71405 0.47081 1.00000
  Pd5 Pd 0.50000 0.97081 0.21405 1.00000
  Pd6 Pd 0.50000 0.28595 0.52919 1.00000
  Pd7 Pd 0.50000 0.52919 0.71405 1.00000
  Pd8 Pd 0.50000 0.47081 0.28595 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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