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Sm3Sn5Rh6

Alexandria ALEX

Alex-ID: agm017142429 · Space group: Immm (#71)

Basic Information

Formula
Sm3Sn5Rh6
Alex-ID
agm017142429
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
287.91
ų
Cell a
8.3490
Å
Cell b
8.3490
Å
Cell c
8.3490
Å
α angle
147.47
°
β angle
109.99
°
γ angle
79.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Sn5Rh6
Sm
3.00 · 21.4%
Sn
5.00 · 35.7%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.7241
eV/atom
Corrected total energy
-88.4305
eV
Raw total energy
-88.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

Sm4Sn6Rh7 Sm2Sn5Rh3 SmSn2Rh3

Computed at

2024-09-04 07:05:19.159873

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: agm017142429).

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 agm017142429
data_agm017142429
_cell_length_a     8.34903
_cell_length_b     8.34903
_cell_length_c     8.34903
_cell_angle_alpha  147.46805
_cell_angle_beta   109.98845
_cell_angle_gamma  79.34340
_cell_volume       287.91223
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.18957 0.68957 0.50000 1.00000
  Sm3 Sm 0.81043 0.31043 0.50000 1.00000
  Sn1 Sn 0.51450 0.67032 0.84418 1.00000
  Sn2 Sn 0.48550 0.32968 0.15582 1.00000
  Sn3 Sn 0.82614 0.67032 0.15582 1.00000
  Sn4 Sn 0.17386 0.32968 0.84418 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.17001 0.50000 0.67001 1.00000
  Rh2 Rh 0.82999 0.50000 0.32999 1.00000
  Rh3 Rh 0.65161 0.88036 0.77125 1.00000
  Rh4 Rh 0.34839 0.11964 0.22875 1.00000
  Rh5 Rh 0.10911 0.88036 0.22875 1.00000
  Rh6 Rh 0.89089 0.11964 0.77125 1.00000
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