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Sm2Pt3

Alexandria ALEX

Alex-ID: agm005530367 · Space group: Fdd2 (#43)

Basic Information

Formula
Sm2Pt3
Alex-ID
agm005530367
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
213.81
ų
Cell a
5.8558
Å
Cell b
5.6809
Å
Cell c
8.0514
Å
α angle
79.20
°
β angle
68.68
°
γ angle
58.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pt3
Sm
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-1.0669
eV/atom
Corrected total energy
-66.0915
eV
Raw total energy
-66.0915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0521
eV
DOS at Fermi level
4.7778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_676_spg43

Decomposition

Sm3Pt5 SmPt

Computed at

2023-05-27 11:07:25.141744

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: agm005530367).

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 agm005530367
data_agm005530367
_cell_length_a     5.85579
_cell_length_b     5.68087
_cell_length_c     8.05142
_cell_angle_alpha  79.19757
_cell_angle_beta   68.67553
_cell_angle_gamma  58.97613
_cell_volume       213.81067
_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 0.77733 0.35075 0.10119 1.00000
  Sm2 Sm 0.22926 0.64925 0.89882 1.00000
  Sm3 Sm 0.87807 0.14925 0.60118 1.00000
  Sm4 Sm 0.62851 0.85075 0.39882 1.00000
  Pt1 Pt 0.61237 1.00000 0.00000 1.00000
  Pt2 Pt 0.36237 0.50000 0.50000 1.00000
  Pt3 Pt 0.18551 0.38267 0.25714 1.00000
  Pt4 Pt 0.82532 0.61733 0.74286 1.00000
  Pt5 Pt 0.31817 0.11733 0.75714 1.00000
  Pt6 Pt 0.19265 0.88267 0.24286 1.00000
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