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Sr3In3Ru2

Alexandria ALEX

Alex-ID: agm002189363 · Space group: C2/m (#12)

Basic Information

Formula
Sr3In3Ru2
Alex-ID
agm002189363
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.68
ų
Cell a
4.3607
Å
Cell b
5.7008
Å
Cell c
9.7285
Å
α angle
97.20
°
β angle
103.01
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3In3Ru2
Ru
2.00 · 25.0%
Sr
3.00 · 37.5%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-33.1873
eV
Raw total energy
-33.1873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1_spg12

Decomposition

SrIn Ru

Computed at

2018-06-01 02:58:46

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: agm002189363).

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 agm002189363
data_agm002189363
_cell_length_a     4.36066
_cell_length_b     5.70083
_cell_length_c     9.72848
_cell_angle_alpha  97.20190
_cell_angle_beta   103.01296
_cell_angle_gamma  89.95869
_cell_volume       233.67953
_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
  Ru1 Ru 0.77071 0.94445 0.54102 1.00000
  Ru2 Ru 0.22929 0.05555 0.45898 1.00000
  Sr1 Sr 0.83773 0.43967 0.67580 1.00000
  Sr2 Sr 0.16227 0.56033 0.32420 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.36512 0.93387 0.73083 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.63488 0.06613 0.26917 1.00000
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