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Sm2Si3Pt

Alexandria ALEX

Alex-ID: agm003201897 · Space group: Imm2 (#44)

Basic Information

Formula
Sm2Si3Pt
Alex-ID
agm003201897
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
122.13
ų
Cell a
7.7222
Å
Cell b
7.7222
Å
Cell c
7.7222
Å
α angle
149.43
°
β angle
148.46
°
γ angle
44.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Si3Pt
Sm
2.00 · 33.3%
Si
3.00 · 50.0%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.9480
eV/atom
Corrected total energy
-37.4922
eV
Raw total energy
-37.4922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
2.8948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

Sm2Si3Pt

Computed at

2021-12-03 05:20:01.566489

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: agm003201897).

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 agm003201897
data_agm003201897
_cell_length_a     7.72222
_cell_length_b     7.72222
_cell_length_c     7.72222
_cell_angle_alpha  149.42942
_cell_angle_beta   148.46418
_cell_angle_gamma  44.49459
_cell_volume       122.13300
_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 0.12883 0.12883 0.00000 1.00000
  Sm2 Sm 0.37138 0.87138 0.50000 1.00000
  Si1 Si 0.70556 0.70556 0.00000 1.00000
  Si2 Si 0.54073 0.54073 0.00000 1.00000
  Si3 Si 0.79404 0.29404 0.50000 1.00000
  Pt1 Pt 0.95947 0.45947 0.50000 1.00000
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