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Sm3(SiPt)4

Alexandria ALEX

Alex-ID: agm009918239 · Space group: Immm (#71)

Basic Information

Formula
Sm3(SiPt)4
Alex-ID
agm009918239
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
216.44
ų
Cell a
12.7564
Å
Cell b
12.7564
Å
Cell c
12.7564
Å
α angle
161.28
°
β angle
161.03
°
γ angle
26.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(SiPt)4
Sm
3.00 · 27.3%
Si
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-1.0739
eV/atom
Corrected total energy
-72.0275
eV
Raw total energy
-72.0275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

SmSiPt Sm(SiPt)2

Computed at

2024-04-19 20:56:52.551864

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: agm009918239).

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 agm009918239
data_agm009918239
_cell_length_a     12.75638
_cell_length_b     12.75638
_cell_length_c     12.75638
_cell_angle_alpha  161.28298
_cell_angle_beta   161.03095
_cell_angle_gamma  26.77159
_cell_volume       216.44135
_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 0.64885 0.14885 0.50000 1.00000
  Sm2 Sm 0.35115 0.85115 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.74936 0.74936 0.00000 1.00000
  Si2 Si 0.89907 0.39907 0.50000 1.00000
  Si3 Si 0.10093 0.60093 0.50000 1.00000
  Si4 Si 0.25064 0.25064 0.00000 1.00000
  Pt1 Pt 0.19924 0.69924 0.50000 1.00000
  Pt2 Pt 0.55481 0.55481 0.00000 1.00000
  Pt3 Pt 0.44519 0.44519 0.00000 1.00000
  Pt4 Pt 0.80076 0.30076 0.50000 1.00000
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