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SrIn

Alexandria ALEX

Alex-ID: agm005483891 · Space group: Cm (#8)

Basic Information

Formula
SrIn
Alex-ID
agm005483891
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
209.11
ų
Cell a
7.5134
Å
Cell b
7.5134
Å
Cell c
7.7755
Å
α angle
76.23
°
β angle
76.23
°
γ angle
29.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIn
Sr
3.00 · 50.0%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.2789
eV/atom
Corrected total energy
-15.0509
eV
Raw total energy
-15.0509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1540_spg8

Decomposition

SrIn

Computed at

2023-03-21 23:58:03.500871

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: agm005483891).

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 agm005483891
data_agm005483891
_cell_length_a     7.51343
_cell_length_b     7.51343
_cell_length_c     7.77555
_cell_angle_alpha  76.22901
_cell_angle_beta   76.22901
_cell_angle_gamma  29.43947
_cell_volume       209.10534
_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 0.99645 0.99645 0.04821 1.00000
  Sr2 Sr 0.97093 0.97093 0.54636 1.00000
  Sr3 Sr 0.26756 0.26756 0.91951 1.00000
  In1 In 0.30185 0.30185 0.37872 1.00000
  In2 In 0.65011 0.65011 0.66718 1.00000
  In3 In 0.64644 0.64644 0.27335 1.00000
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