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SmSiPt

Alexandria ALEX

Alex-ID: agm002242549 · Space group: P2_1/c (#14)

Basic Information

Formula
SmSiPt
Alex-ID
agm002242549
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
239.33
ų
Cell a
5.6708
Å
Cell b
5.6578
Å
Cell c
7.8747
Å
α angle
108.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSiPt
Si
4.00 · 33.3%
Sm
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-1.0554
eV/atom
Corrected total energy
-77.6029
eV
Raw total energy
-77.6029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
6.2816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_43_spg14

Decomposition

SmSiPt

Computed at

2018-07-23 15:57:34

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: agm002242549).

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 agm002242549
data_agm002242549
_cell_length_a     5.67082
_cell_length_b     5.65785
_cell_length_c     7.87475
_cell_angle_alpha  108.69447
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.32828
_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
  Si1 Si 0.61279 0.18773 0.96974 1.00000
  Si2 Si 0.38721 0.81227 0.03026 1.00000
  Si3 Si 0.11279 0.31227 0.53026 1.00000
  Si4 Si 0.88721 0.68773 0.46974 1.00000
  Sm1 Sm 0.13011 0.33033 0.12466 1.00000
  Sm2 Sm 0.36989 0.83033 0.62466 1.00000
  Sm3 Sm 0.86989 0.66967 0.87534 1.00000
  Sm4 Sm 0.63011 0.16967 0.37534 1.00000
  Pt1 Pt 0.62610 0.60118 0.21689 1.00000
  Pt2 Pt 0.37390 0.39882 0.78311 1.00000
  Pt3 Pt 0.87390 0.10118 0.71689 1.00000
  Pt4 Pt 0.12610 0.89882 0.28311 1.00000
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