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Sm(SnPd)3

Alexandria ALEX

Alex-ID: agm003548461 · Space group: R-3 (#148)

Basic Information

Formula
Sm(SnPd)3
Alex-ID
agm003548461
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
329.40
ų
Cell a
8.3854
Å
Cell b
8.3854
Å
Cell c
7.2594
Å
α angle
54.72
°
β angle
54.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(SnPd)3
Sm
2.00 · 14.3%
Sn
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.5477
eV/atom
Corrected total energy
-72.2893
eV
Raw total energy
-72.2893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0947
eV
DOS at Fermi level
2.2062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

SmSnPd SnPd

Computed at

2022-04-03 08:11:24.583421

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: agm003548461).

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 agm003548461
data_agm003548461
_cell_length_a     8.38539
_cell_length_b     8.38539
_cell_length_c     7.25939
_cell_angle_alpha  54.72125
_cell_angle_beta   54.72125
_cell_angle_gamma  60.00000
_cell_volume       329.39602
_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 0.33134 0.33134 0.00597 1.00000
  Sm2 Sm 0.66866 0.66866 0.99403 1.00000
  Sn1 Sn 0.41551 0.80105 0.66625 1.00000
  Sn2 Sn 0.80105 0.11719 0.66625 1.00000
  Sn3 Sn 0.11719 0.41551 0.66625 1.00000
  Sn4 Sn 0.88281 0.58449 0.33375 1.00000
  Sn5 Sn 0.19895 0.88281 0.33375 1.00000
  Sn6 Sn 0.58449 0.19895 0.33375 1.00000
  Pd1 Pd 0.27985 0.60285 0.17536 1.00000
  Pd2 Pd 0.94194 0.27985 0.17536 1.00000
  Pd3 Pd 0.60285 0.94194 0.17536 1.00000
  Pd4 Pd 0.39715 0.05806 0.82464 1.00000
  Pd5 Pd 0.05806 0.72015 0.82464 1.00000
  Pd6 Pd 0.72015 0.39715 0.82464 1.00000
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