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Sr2In3

Alexandria ALEX

Alex-ID: agm007913482 · Space group: Immm (#71)

Basic Information

Formula
Sr2In3
Alex-ID
agm007913482
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.02
ų
Cell a
6.6397
Å
Cell b
6.6397
Å
Cell c
6.6397
Å
α angle
137.98
°
β angle
119.62
°
γ angle
76.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2In3
Sr
2.00 · 40.0%
In
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.3476
eV/atom
Corrected total energy
-13.4260
eV
Raw total energy
-13.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3818_spg12

Decomposition

Sr3In5 SrIn

Computed at

2024-04-24 04:05:15.751401

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: agm007913482).

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 agm007913482
data_agm007913482
_cell_length_a     6.63973
_cell_length_b     6.63973
_cell_length_c     6.63973
_cell_angle_alpha  137.98183
_cell_angle_beta   119.62291
_cell_angle_gamma  76.27735
_cell_volume       166.02160
_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 0.20966 0.70966 0.50000 1.00000
  Sr2 Sr 0.79034 0.29034 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.77562 0.00000 0.77562 1.00000
  In3 In 0.22438 0.00000 0.22438 1.00000
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