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Sr3(Sn2Rh)2

Alexandria ALEX

Alex-ID: agm005674993 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(Sn2Rh)2
Alex-ID
agm005674993
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.72
ų
Cell a
4.7919
Å
Cell b
6.3918
Å
Cell c
9.0191
Å
α angle
77.25
°
β angle
89.99
°
γ angle
67.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Sn2Rh)2
Sr
3.00 · 33.3%
Sn
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-0.6296
eV/atom
Corrected total energy
-41.4490
eV
Raw total energy
-41.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
5.1149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_518_spg12

Decomposition

Sr(SnRh)2 SrSn

Computed at

2023-06-30 21:49:18.962220

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: agm005674993).

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 agm005674993
data_agm005674993
_cell_length_a     4.79187
_cell_length_b     6.39180
_cell_length_c     9.01912
_cell_angle_alpha  77.25478
_cell_angle_beta   89.98796
_cell_angle_gamma  67.97001
_cell_volume       248.72192
_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 0.61110 0.77727 0.69268 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.38890 0.22273 0.30732 1.00000
  Sn1 Sn 0.71681 0.56669 0.08861 1.00000
  Sn2 Sn 0.28319 0.43331 0.91139 1.00000
  Sn3 Sn 0.89118 0.21807 0.59636 1.00000
  Sn4 Sn 0.10882 0.78193 0.40364 1.00000
  Rh1 Rh 0.69635 0.60668 0.37620 1.00000
  Rh2 Rh 0.30365 0.39332 0.62380 1.00000
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