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Sr3Sn7Pd2

Alexandria ALEX

Alex-ID: agm025645708 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Sn7Pd2
Alex-ID
agm025645708
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
331.93
ų
Cell a
10.7955
Å
Cell b
10.7955
Å
Cell c
10.7955
Å
α angle
32.99
°
β angle
32.99
°
γ angle
32.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sn7Pd2
Sr
3.00 · 25.0%
Sn
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.4980
eV/atom
Corrected total energy
-49.4495
eV
Raw total energy
-49.4495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.8837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

SrSn3Pd Sr3Sn5 SrSn2Pd

Computed at

2025-05-17 13:40:14

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: agm025645708).

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 agm025645708
data_agm025645708
_cell_length_a     10.79553
_cell_length_b     10.79553
_cell_length_c     10.79553
_cell_angle_alpha  32.98985
_cell_angle_beta   32.98985
_cell_angle_gamma  32.98985
_cell_volume       331.93477
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.13988 0.13988 0.13988 1.00000
  Sr3 Sr 0.86012 0.86012 0.86012 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.07032 0.57412 0.57412 1.00000
  Sn3 Sn 0.57412 0.57412 0.07032 1.00000
  Sn4 Sn 0.57412 0.07032 0.57412 1.00000
  Sn5 Sn 0.92968 0.42588 0.42588 1.00000
  Sn6 Sn 0.42588 0.92968 0.42588 1.00000
  Sn7 Sn 0.42588 0.42588 0.92968 1.00000
  Pd1 Pd 0.33431 0.33431 0.33431 1.00000
  Pd2 Pd 0.66569 0.66569 0.66569 1.00000
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