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SrSn3Ir

Alexandria ALEX

Alex-ID: agm002189658 · Space group: I4mm (#107)

Basic Information

Formula
SrSn3Ir
Alex-ID
agm002189658
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
131.78
ų
Cell a
4.8620
Å
Cell b
4.8620
Å
Cell c
6.5549
Å
α angle
111.84
°
β angle
111.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSn3Ir
Sr
1.00 · 20.0%
Ir
1.00 · 20.0%
Sn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.4784
eV/atom
Corrected total energy
-24.9510
eV
Raw total energy
-24.9510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Sr3Sn13Ir4 SrSn SrSn2Ir

Computed at

2018-05-26 05:09:08

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: agm002189658).

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 agm002189658
data_agm002189658
_cell_length_a     4.86199
_cell_length_b     4.86199
_cell_length_c     6.55489
_cell_angle_alpha  111.83651
_cell_angle_beta   111.83651
_cell_angle_gamma  90.00284
_cell_volume       131.77899
_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 0.99408 0.99408 0.98702 1.00000
  Ir1 Ir 0.64457 0.64457 0.29162 1.00000
  Sn1 Sn 0.41691 0.41691 0.83145 1.00000
  Sn2 Sn 0.74313 0.24231 0.48595 1.00000
  Sn3 Sn 0.24231 0.74313 0.48595 1.00000
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