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Sm2Sn4Rh5

Alexandria ALEX

Alex-ID: agm003365652 · Space group: Fmmm (#69)

Basic Information

Formula
Sm2Sn4Rh5
Alex-ID
agm003365652
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
235.07
ų
Cell a
5.8730
Å
Cell b
5.7703
Å
Cell c
8.5764
Å
α angle
79.97
°
β angle
69.98
°
γ angle
59.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Sn4Rh5
Sm
2.00 · 18.2%
Sn
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.5879
eV/atom
Corrected total energy
-68.6827
eV
Raw total energy
-68.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Sm4Sn6Rh7 Sm2Sn5Rh3 SmSn2Rh3

Computed at

2022-02-05 13:16:00.522591

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: agm003365652).

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 agm003365652
data_agm003365652
_cell_length_a     5.87300
_cell_length_b     5.77031
_cell_length_c     8.57642
_cell_angle_alpha  79.96539
_cell_angle_beta   69.97730
_cell_angle_gamma  59.40952
_cell_volume       235.07378
_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
  Sm1 Sm 0.88505 1.00000 0.22990 1.00000
  Sm2 Sm 0.11495 0.00000 0.77010 1.00000
  Sn1 Sn 0.47041 0.31926 0.73992 1.00000
  Sn2 Sn 0.52959 0.68074 0.26008 1.00000
  Sn3 Sn 0.21033 0.31926 0.26008 1.00000
  Sn4 Sn 0.78967 0.68074 0.73992 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
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