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Sr3Sn4Pd

Alexandria ALEX

Alex-ID: agm003561997 · Space group: Immm (#71)

Basic Information

Formula
Sr3Sn4Pd
Alex-ID
agm003561997
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
278.42
ų
Cell a
5.1090
Å
Cell b
5.9381
Å
Cell c
9.9782
Å
α angle
107.31
°
β angle
104.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sn4Pd
Sr
3.00 · 37.5%
Sn
4.00 · 50.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-0.4280
eV/atom
Corrected total energy
-29.6971
eV
Raw total energy
-29.6971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
6.6845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_0_spg71

Decomposition

SrSn SrSn2Pd

Computed at

2023-03-26 22:03:48.266016

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: agm003561997).

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 agm003561997
data_agm003561997
_cell_length_a     5.10898
_cell_length_b     5.93807
_cell_length_c     9.97824
_cell_angle_alpha  107.31058
_cell_angle_beta   104.83322
_cell_angle_gamma  90.00000
_cell_volume       278.41923
_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 0.21072 0.21072 0.42144 1.00000
  Sr2 Sr 0.78928 0.78928 0.57856 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.38128 0.62447 0.76257 1.00000
  Sn2 Sn 0.61872 0.37553 0.23743 1.00000
  Sn3 Sn 0.61872 0.86191 0.23743 1.00000
  Sn4 Sn 0.38128 0.13809 0.76257 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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