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Sm3Sn2Pt7

Alexandria ALEX

Alex-ID: agm026545472 · Space group: R-3m (#166)

Basic Information

Formula
Sm3Sn2Pt7
Alex-ID
agm026545472
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.97
ų
Cell a
9.4185
Å
Cell b
9.4185
Å
Cell c
9.4185
Å
α angle
34.73
°
β angle
34.73
°
γ angle
34.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Sn2Pt7
Sm
3.00 · 25.0%
Sn
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.8166
eV/atom
Corrected total energy
-74.5917
eV
Raw total energy
-74.5917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Sm15Pt32 SmSnPt2 Sm8SnPt24

Computed at

2025-05-17 13:07:17

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: agm026545472).

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 agm026545472
data_agm026545472
_cell_length_a     9.41855
_cell_length_b     9.41855
_cell_length_c     9.41855
_cell_angle_alpha  34.72593
_cell_angle_beta   34.72593
_cell_angle_gamma  34.72593
_cell_volume       241.96989
_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
  Sm2 Sm 0.14274 0.14274 0.14274 1.00000
  Sm3 Sm 0.85726 0.85726 0.85726 1.00000
  Sn1 Sn 0.33226 0.33226 0.33226 1.00000
  Sn2 Sn 0.66774 0.66774 0.66774 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.08311 0.58542 0.58542 1.00000
  Pt3 Pt 0.58542 0.58542 0.08311 1.00000
  Pt4 Pt 0.58542 0.08311 0.58542 1.00000
  Pt5 Pt 0.91689 0.41458 0.41458 1.00000
  Pt6 Pt 0.41458 0.91689 0.41458 1.00000
  Pt7 Pt 0.41458 0.41458 0.91689 1.00000
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