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Sr3(Si2Pd)2

Alexandria ALEX

Alex-ID: agm005656013 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(Si2Pd)2
Alex-ID
agm005656013
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.69
ų
Cell a
4.0166
Å
Cell b
6.3564
Å
Cell c
8.8287
Å
α angle
95.68
°
β angle
90.00
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Si2Pd)2
Sr
3.00 · 33.3%
Si
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.6589
eV/atom
Corrected total energy
-43.0760
eV
Raw total energy
-43.0760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
2.6222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

SrSiPd Sr2Si3Pd

Computed at

2023-06-28 08:42:39.677254

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: agm005656013).

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 agm005656013
data_agm005656013
_cell_length_a     4.01656
_cell_length_b     6.35643
_cell_length_c     8.82867
_cell_angle_alpha  95.68113
_cell_angle_beta   90.00003
_cell_angle_gamma  108.41782
_cell_volume       212.69143
_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 0.66903 0.33806 0.66633 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.33097 0.66194 0.33367 1.00000
  Si1 Si 0.72014 0.44028 0.06055 1.00000
  Si2 Si 0.27986 0.55972 0.93945 1.00000
  Si3 Si 0.94859 0.89719 0.60860 1.00000
  Si4 Si 0.05141 0.10281 0.39140 1.00000
  Pd1 Pd 0.60890 0.21779 0.27754 1.00000
  Pd2 Pd 0.39110 0.78221 0.72246 1.00000
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