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Sm2Sn2Pd15

Alexandria ALEX

Alex-ID: agm003301547 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Sn2Pd15
Alex-ID
agm003301547
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
342.03
ų
Cell a
7.0602
Å
Cell b
7.0602
Å
Cell c
7.0602
Å
α angle
81.78
°
β angle
81.78
°
γ angle
81.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Sn2Pd15
Sm
2.00 · 10.5%
Sn
2.00 · 10.5%
Pd
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1596
eV/atom
Formation energy
-0.4039
eV/atom
Corrected total energy
-103.0190
eV
Raw total energy
-103.0190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.0117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Sm8SnPd24 SnPd5 SnPd6

Computed at

2022-01-18 04:27:32.801993

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: agm003301547).

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 agm003301547
data_agm003301547
_cell_length_a     7.06023
_cell_length_b     7.06023
_cell_length_c     7.06023
_cell_angle_alpha  81.77847
_cell_angle_beta   81.77847
_cell_angle_gamma  81.77847
_cell_volume       342.02506
_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 0.35414 0.35414 0.35414 1.00000
  Sm2 Sm 0.64586 0.64586 0.64586 1.00000
  Sn1 Sn 0.10660 0.10660 0.10660 1.00000
  Sn2 Sn 0.89340 0.89340 0.89340 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69022 0.30978 1.00000
  Pd5 Pd 0.69022 0.30978 0.00000 1.00000
  Pd6 Pd 0.30978 0.00000 0.69022 1.00000
  Pd7 Pd 0.30978 0.69022 0.00000 1.00000
  Pd8 Pd 0.69022 0.00000 0.30978 1.00000
  Pd9 Pd 0.00000 0.30978 0.69022 1.00000
  Pd10 Pd 0.15993 0.65203 0.65203 1.00000
  Pd11 Pd 0.65203 0.65203 0.15993 1.00000
  Pd12 Pd 0.65203 0.15993 0.65203 1.00000
  Pd13 Pd 0.84007 0.34797 0.34797 1.00000
  Pd14 Pd 0.34797 0.34797 0.84007 1.00000
  Pd15 Pd 0.34797 0.84007 0.34797 1.00000
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