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Sr3In3Rh2

Alexandria ALEX

Alex-ID: agm003328099 · Space group: C2/m (#12)

Basic Information

Formula
Sr3In3Rh2
Alex-ID
agm003328099
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.18
ų
Cell a
4.5472
Å
Cell b
5.6218
Å
Cell c
9.2974
Å
α angle
80.60
°
β angle
75.85
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3In3Rh2
Sr
3.00 · 37.5%
In
3.00 · 37.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.4200
eV/atom
Corrected total energy
-31.4401
eV
Raw total energy
-31.4401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_146_spg71

Decomposition

SrInRh SrIn

Computed at

2022-01-23 01:34:32.924026

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: agm003328099).

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 agm003328099
data_agm003328099
_cell_length_a     4.54718
_cell_length_b     5.62178
_cell_length_c     9.29744
_cell_angle_alpha  80.59835
_cell_angle_beta   75.85240
_cell_angle_gamma  89.95335
_cell_volume       227.17812
_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 0.83667 0.42548 0.32660 1.00000
  Sr2 Sr 0.16333 0.57452 0.67340 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.35943 0.93122 0.28151 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.64057 0.06878 0.71849 1.00000
  Rh1 Rh 0.77834 0.91012 0.44360 1.00000
  Rh2 Rh 0.22166 0.08988 0.55640 1.00000
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