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Sm3Si4Pd7

Alexandria ALEX

Alex-ID: agm005696766 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Si4Pd7
Alex-ID
agm005696766
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.13
ų
Cell a
4.0801
Å
Cell b
8.1277
Å
Cell c
8.3492
Å
α angle
70.82
°
β angle
75.86
°
γ angle
75.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Si4Pd7
Sm
3.00 · 21.4%
Si
4.00 · 28.6%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.8961
eV/atom
Corrected total energy
-84.7572
eV
Raw total energy
-84.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

SmSiPd2 Sm4SiPd12 Sm(SiPd)2

Computed at

2023-06-29 17:26:41.258052

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: agm005696766).

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 agm005696766
data_agm005696766
_cell_length_a     4.08013
_cell_length_b     8.12770
_cell_length_c     8.34924
_cell_angle_alpha  70.81580
_cell_angle_beta   75.85708
_cell_angle_gamma  75.46322
_cell_volume       249.13209
_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 0.32403 0.17744 0.17449 1.00000
  Sm2 Sm 0.67597 0.82256 0.82551 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66471 0.44312 0.22746 1.00000
  Si2 Si 0.33529 0.55688 0.77254 1.00000
  Si3 Si 0.89082 0.89189 0.32647 1.00000
  Si4 Si 0.10918 0.10811 0.67353 1.00000
  Pd1 Pd 0.30636 0.85170 0.53558 1.00000
  Pd2 Pd 0.49208 0.24028 0.77556 1.00000
  Pd3 Pd 0.82987 0.41764 0.92262 1.00000
  Pd4 Pd 0.69364 0.14830 0.46442 1.00000
  Pd5 Pd 0.17013 0.58236 0.07738 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.50792 0.75972 0.22444 1.00000
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