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SmSi2Pt5

Alexandria ALEX

Alex-ID: agm003475151 · Space group: Immm (#71)

Basic Information

Formula
SmSi2Pt5
Alex-ID
agm003475151
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
135.64
ų
Cell a
3.9433
Å
Cell b
6.3296
Å
Cell c
6.3296
Å
α angle
67.87
°
β angle
71.85
°
γ angle
71.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSi2Pt5
Sm
1.00 · 12.5%
Si
2.00 · 25.0%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.8852
eV/atom
Corrected total energy
-53.0913
eV
Raw total energy
-53.0913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Sm3Si11Pt23 SmSiPt3 Sm4SiPt12

Computed at

2022-02-23 03:16:00.175820

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: agm003475151).

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 agm003475151
data_agm003475151
_cell_length_a     3.94330
_cell_length_b     6.32963
_cell_length_c     6.32963
_cell_angle_alpha  67.87179
_cell_angle_beta   71.85063
_cell_angle_gamma  71.85063
_cell_volume       135.64205
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75278 0.74722 0.74722 1.00000
  Si2 Si 0.24722 0.25278 0.25278 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.64854 0.55187 0.15105 1.00000
  Pt3 Pt 0.35146 0.44813 0.84895 1.00000
  Pt4 Pt 0.35146 0.84895 0.44813 1.00000
  Pt5 Pt 0.64854 0.15105 0.55187 1.00000
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