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Li2Si2Pd3

Alexandria ALEX

Alex-ID: agm003309563 · Space group: C2/m (#12)

Basic Information

Formula
Li2Si2Pd3
Alex-ID
agm003309563
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.26
ų
Cell a
3.4742
Å
Cell b
5.2455
Å
Cell c
6.8808
Å
α angle
111.23
°
β angle
90.00
°
γ angle
109.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Si2Pd3
Li
2.00 · 28.6%
Si
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.5352
eV/atom
Corrected total energy
-33.9983
eV
Raw total energy
-33.9983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1004
eV
DOS at Fermi level
1.7266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_252_spg12

Decomposition

LiSiPd2 SiPd Li3(SiPd)2

Computed at

2022-02-03 17:32:34.480699

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: agm003309563).

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 agm003309563
data_agm003309563
_cell_length_a     3.47421
_cell_length_b     5.24554
_cell_length_c     6.88085
_cell_angle_alpha  111.23244
_cell_angle_beta   90.00000
_cell_angle_gamma  109.33908
_cell_volume       109.25991
_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 0.86995 0.73991 0.21272 1.00000
  Li2 Li 0.13005 0.26009 0.78728 1.00000
  Si1 Si 0.84459 0.68918 0.76900 1.00000
  Si2 Si 0.15541 0.31082 0.23100 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.62386 0.24772 0.45293 1.00000
  Pd3 Pd 0.37614 0.75228 0.54707 1.00000
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