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Sr(In3Sn4)2

Alexandria ALEX

Alex-ID: agm072943572 · Space group: R-3 (#148)

Basic Information

Formula
Sr(In3Sn4)2
Alex-ID
agm072943572
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
442.95
ų
Cell a
7.8076
Å
Cell b
7.8076
Å
Cell c
7.8076
Å
α angle
76.73
°
β angle
76.73
°
γ angle
76.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(In3Sn4)2
Sr
1.00 · 6.7%
In
6.00 · 40.0%
Sn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-50.5541
eV
Raw total energy
-50.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

SrSn3 Sn In

Computed at

2024-10-07 08:26:08.716475

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: agm072943572).

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 agm072943572
data_agm072943572
_cell_length_a     7.80762
_cell_length_b     7.80762
_cell_length_c     7.80762
_cell_angle_alpha  76.73084
_cell_angle_beta   76.73084
_cell_angle_gamma  76.73084
_cell_volume       442.94520
_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
  In1 In 0.19292 0.57800 0.38634 1.00000
  In2 In 0.38634 0.19292 0.57800 1.00000
  In3 In 0.57800 0.38634 0.19292 1.00000
  In4 In 0.80708 0.42200 0.61366 1.00000
  In5 In 0.61366 0.80708 0.42200 1.00000
  In6 In 0.42200 0.61366 0.80708 1.00000
  Sn1 Sn 0.21372 0.21372 0.21372 1.00000
  Sn2 Sn 0.78628 0.78628 0.78628 1.00000
  Sn3 Sn 0.81331 0.10033 0.44072 1.00000
  Sn4 Sn 0.44072 0.81331 0.10033 1.00000
  Sn5 Sn 0.10033 0.44072 0.81331 1.00000
  Sn6 Sn 0.18669 0.89967 0.55928 1.00000
  Sn7 Sn 0.55928 0.18669 0.89967 1.00000
  Sn8 Sn 0.89967 0.55928 0.18669 1.00000
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