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Sr3Sn7Ir2

Alexandria ALEX

Alex-ID: agm025809059 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Sn7Ir2
Alex-ID
agm025809059
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
326.40
ų
Cell a
14.1390
Å
Cell b
14.1390
Å
Cell c
4.8465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Sn7Ir2
Sr
3.00 · 25.0%
Sn
7.00 · 58.3%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-56.7695
eV
Raw total energy
-56.7695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.6409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

Sr3Sn13Ir4 SrSn SrSn2Ir

Computed at

2025-01-03 13:10:16

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: agm025809059).

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 agm025809059
data_agm025809059
_cell_length_a     14.13895
_cell_length_b     14.13895
_cell_length_c     4.84646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.31235
_cell_volume       326.40000
_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 0.31819 0.68181 0.50000 1.00000
  Sr3 Sr 0.68181 0.31819 0.50000 1.00000
  Sn1 Sn 0.78042 0.21958 0.00000 1.00000
  Sn2 Sn 0.21958 0.78042 0.00000 1.00000
  Sn3 Sn 0.91503 0.08497 0.50000 1.00000
  Sn4 Sn 0.50000 0.50000 0.50000 1.00000
  Sn5 Sn 0.08497 0.91503 0.50000 1.00000
  Sn6 Sn 0.58541 0.41459 0.00000 1.00000
  Sn7 Sn 0.41459 0.58541 0.00000 1.00000
  Ir1 Ir 0.87390 0.12610 0.00000 1.00000
  Ir2 Ir 0.12610 0.87390 0.00000 1.00000
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