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Sm5In3Pt

Alexandria ALEX

Alex-ID: agm072155172 · Space group: Cm (#8)

Basic Information

Formula
Sm5In3Pt
Alex-ID
agm072155172
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
258.89
ų
Cell a
4.9478
Å
Cell b
6.7048
Å
Cell c
8.7890
Å
α angle
88.96
°
β angle
106.37
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5In3Pt
Sm
5.00 · 55.6%
In
3.00 · 33.3%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.4555
eV/atom
Corrected total energy
-42.1143
eV
Raw total energy
-42.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
7.0920
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C5_1332_spg8

Decomposition

Sm11In9Pt4 Sm4InPt SmIn

Computed at

2024-09-25 21:02:02.785064

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: agm072155172).

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 agm072155172
data_agm072155172
_cell_length_a     4.94777
_cell_length_b     6.70481
_cell_length_c     8.78895
_cell_angle_alpha  88.96247
_cell_angle_beta   106.36799
_cell_angle_gamma  111.60375
_cell_volume       258.89357
_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 0.18328 0.69895 0.65943 1.00000
  Sm2 Sm 0.47671 0.79085 0.15452 1.00000
  Sm3 Sm 0.52848 0.29320 0.75643 1.00000
  Sm4 Sm 0.78415 0.37033 0.18954 1.00000
  Sm5 Sm 0.95335 0.97102 0.92810 1.00000
  In1 In 0.17945 0.02103 0.33009 1.00000
  In2 In 0.48794 0.52474 0.44258 1.00000
  In3 In 0.80820 0.06279 0.54614 1.00000
  Pt1 Pt 0.18485 0.43085 0.93074 1.00000
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