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Sm(Sn2Pd3)2

Alexandria ALEX

Alex-ID: agm003661670 · Space group: I-42m (#121)

Basic Information

Formula
Sm(Sn2Pd3)2
Alex-ID
agm003661670
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
234.28
ų
Cell a
6.9142
Å
Cell b
6.9142
Å
Cell c
6.9142
Å
α angle
90.27
°
β angle
119.84
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Sn2Pd3)2
Sm
1.00 · 9.1%
Sn
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.4839
eV/atom
Corrected total energy
-57.2152
eV
Raw total energy
-57.2151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

SmSnPd2 SnPd SnPd2

Computed at

2022-04-26 12:27:56.010438

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: agm003661670).

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 agm003661670
data_agm003661670
_cell_length_a     6.91420
_cell_length_b     6.91420
_cell_length_c     6.91420
_cell_angle_alpha  90.27152
_cell_angle_beta   119.84336
_cell_angle_gamma  119.84336
_cell_volume       234.27898
_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
  Sn1 Sn 0.00000 0.11844 0.53829 1.00000
  Sn2 Sn 0.58015 0.46171 0.46171 1.00000
  Sn3 Sn 0.00000 0.53829 0.11844 1.00000
  Sn4 Sn 0.41985 0.88156 0.88156 1.00000
  Pd1 Pd 0.00000 0.75991 0.44222 1.00000
  Pd2 Pd 0.00000 0.44222 0.75991 1.00000
  Pd3 Pd 0.68231 0.24009 0.24009 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.31769 0.55778 0.55778 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
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