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Sr2In2Sn

Alexandria ALEX

Alex-ID: agm003403124 · Space group: C2/m (#12)

Basic Information

Formula
Sr2In2Sn
Alex-ID
agm003403124
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.99
ų
Cell a
4.7812
Å
Cell b
6.7480
Å
Cell c
11.4726
Å
α angle
82.76
°
β angle
77.97
°
γ angle
69.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2In2Sn
Sr
4.00 · 40.0%
In
4.00 · 40.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.4461
eV/atom
Corrected total energy
-30.3030
eV
Raw total energy
-30.3030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
6.2606
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_1550_spg12

Decomposition

SrIn2 SrSn

Computed at

2022-02-12 00:42:05.058995

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: agm003403124).

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 agm003403124
data_agm003403124
_cell_length_a     4.78124
_cell_length_b     6.74802
_cell_length_c     11.47263
_cell_angle_alpha  82.75600
_cell_angle_beta   77.97280
_cell_angle_gamma  69.25129
_cell_volume       337.99325
_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 0.70761 0.25574 0.32904 1.00000
  Sr2 Sr 0.90543 0.29562 0.89351 1.00000
  Sr3 Sr 0.29239 0.74426 0.67096 1.00000
  Sr4 Sr 0.09457 0.70438 0.10649 1.00000
  In1 In 0.08738 0.27883 0.54640 1.00000
  In2 In 0.62647 0.85251 0.89455 1.00000
  In3 In 0.91262 0.72117 0.45360 1.00000
  In4 In 0.37353 0.14749 0.10545 1.00000
  Sn1 Sn 0.56766 0.17648 0.68821 1.00000
  Sn2 Sn 0.43234 0.82352 0.31179 1.00000
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