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Sr3Sn5Pd6

Alexandria ALEX

Alex-ID: agm005706002 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sr3Sn5Pd6
Alex-ID
agm005706002
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
650.34
ų
Cell a
4.6115
Å
Cell b
10.0893
Å
Cell c
13.9779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sn5Pd6
Sr
6.00 · 21.4%
Sn
10.00 · 35.7%
Pd
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.6794
eV/atom
Corrected total energy
-131.5038
eV
Raw total energy
-131.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
16.6241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Sr(SnPd)2 SrSnPd2

Computed at

2023-06-30 15:13:53.762428

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: agm005706002).

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 agm005706002
data_agm005706002
_cell_length_a     4.61148
_cell_length_b     10.08926
_cell_length_c     13.97788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       650.34042
_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
  Sr1 Sr 0.00000 0.24870 0.67530 1.00000
  Sr2 Sr 0.50000 0.75130 0.17530 1.00000
  Sr3 Sr 0.50000 0.75130 0.82470 1.00000
  Sr4 Sr 0.00000 0.23461 0.00000 1.00000
  Sr5 Sr 0.50000 0.76539 0.50000 1.00000
  Sr6 Sr 0.00000 0.24870 0.32470 1.00000
  Sn1 Sn 0.00000 0.52081 0.88294 1.00000
  Sn2 Sn 0.00000 0.86707 0.66521 1.00000
  Sn3 Sn 0.00000 0.84194 0.00000 1.00000
  Sn4 Sn 0.50000 0.47919 0.61706 1.00000
  Sn5 Sn 0.50000 0.15806 0.50000 1.00000
  Sn6 Sn 0.00000 0.52081 0.11706 1.00000
  Sn7 Sn 0.50000 0.47919 0.38294 1.00000
  Sn8 Sn 0.00000 0.86707 0.33479 1.00000
  Sn9 Sn 0.50000 0.13293 0.83479 1.00000
  Sn10 Sn 0.50000 0.13293 0.16521 1.00000
  Pd1 Pd 0.00000 0.99577 0.83737 1.00000
  Pd2 Pd 0.50000 0.00423 0.66263 1.00000
  Pd3 Pd 0.50000 0.40381 0.80570 1.00000
  Pd4 Pd 0.50000 0.49302 0.00000 1.00000
  Pd5 Pd 0.00000 0.50698 0.50000 1.00000
  Pd6 Pd 0.00000 0.59619 0.69430 1.00000
  Pd7 Pd 0.00000 0.59619 0.30570 1.00000
  Pd8 Pd 0.50000 0.98829 0.00000 1.00000
  Pd9 Pd 0.00000 0.99577 0.16263 1.00000
  Pd10 Pd 0.50000 0.40381 0.19430 1.00000
  Pd11 Pd 0.00000 0.01171 0.50000 1.00000
  Pd12 Pd 0.50000 0.00423 0.33737 1.00000
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