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Sr4Sn

Alexandria ALEX

Alex-ID: agm008097553 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Sn
Alex-ID
agm008097553
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.17
ų
Cell a
13.8563
Å
Cell b
13.8563
Å
Cell c
13.8563
Å
α angle
162.89
°
β angle
162.89
°
γ angle
24.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Sn
Sr
4.00 · 80.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.2398
eV/atom
Corrected total energy
-11.9598
eV
Raw total energy
-11.9598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
5.5662
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4_661_spg69

Decomposition

Sr2Sn Sr

Computed at

2024-06-27 17:49:56.099560

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: agm008097553).

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 agm008097553
data_agm008097553
_cell_length_a     13.85635
_cell_length_b     13.85635
_cell_length_c     13.85635
_cell_angle_alpha  162.89207
_cell_angle_beta   162.89207
_cell_angle_gamma  24.28588
_cell_volume       230.16515
_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 0.57156 0.57156 0.00000 1.00000
  Sr2 Sr 0.19206 0.19206 0.00000 1.00000
  Sr3 Sr 0.80794 0.80794 0.00000 1.00000
  Sr4 Sr 0.42844 0.42844 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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