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Sm3Si8Pd3

Alexandria ALEX

Alex-ID: agm005686267 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Si8Pd3
Alex-ID
agm005686267
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.90
ų
Cell a
4.2168
Å
Cell b
7.8557
Å
Cell c
8.7262
Å
α angle
65.14
°
β angle
76.02
°
γ angle
74.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Si8Pd3
Sm
3.00 · 21.4%
Si
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-0.5801
eV/atom
Corrected total energy
-81.2548
eV
Raw total energy
-81.2548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

SmSi2Pd Si

Computed at

2023-06-29 11:05:01.222147

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: agm005686267).

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 agm005686267
data_agm005686267
_cell_length_a     4.21678
_cell_length_b     7.85575
_cell_length_c     8.72622
_cell_angle_alpha  65.13997
_cell_angle_beta   76.01809
_cell_angle_gamma  74.43163
_cell_volume       249.89829
_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
  Sm1 Sm 0.30186 0.74945 0.64682 1.00000
  Sm2 Sm 0.69814 0.25055 0.35318 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11143 0.15171 0.62542 1.00000
  Si2 Si 0.88857 0.84829 0.37458 1.00000
  Si3 Si 0.86563 0.42775 0.84099 1.00000
  Si4 Si 0.13437 0.57225 0.15901 1.00000
  Si5 Si 0.52398 0.68245 0.26959 1.00000
  Si6 Si 0.47602 0.31755 0.73041 1.00000
  Si7 Si 0.36762 0.00685 0.25792 1.00000
  Si8 Si 0.63238 0.99315 0.74208 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.67961 0.67331 0.96748 1.00000
  Pd3 Pd 0.32039 0.32669 0.03252 1.00000
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