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Sm5In11Rh6

Alexandria ALEX

Alex-ID: agm008607150 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sm5In11Rh6
Alex-ID
agm008607150
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
495.28
ų
Cell a
10.6736
Å
Cell b
10.6736
Å
Cell c
4.3481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5In11Rh6
Sm
5.00 · 22.7%
In
11.00 · 50.0%
Rh
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.5685
eV/atom
Corrected total energy
-110.7002
eV
Raw total energy
-110.7002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.7862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

SmIn2Rh SmIn3Rh4 In5Rh4

Computed at

2024-04-10 15:09:20.522843

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: agm008607150).

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 agm008607150
data_agm008607150
_cell_length_a     10.67361
_cell_length_b     10.67361
_cell_length_c     4.34807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.01067
_cell_volume       495.28438
_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 0.04941 0.69148 0.00000 1.00000
  Sm2 Sm 0.30852 0.95059 0.00000 1.00000
  Sm3 Sm 0.69148 0.04941 0.00000 1.00000
  Sm4 Sm 0.95059 0.30852 0.00000 1.00000
  Sm5 Sm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.28965 0.28965 0.00000 1.00000
  In2 In 0.71035 0.71035 0.00000 1.00000
  In3 In 0.71534 0.28466 0.50000 1.00000
  In4 In 0.85346 0.54421 0.50000 1.00000
  In5 In 0.15303 0.15303 0.50000 1.00000
  In6 In 0.84697 0.84697 0.50000 1.00000
  In7 In 0.14654 0.45579 0.50000 1.00000
  In8 In 0.28466 0.71534 0.50000 1.00000
  In9 In 0.54421 0.85346 0.50000 1.00000
  In10 In 0.00000 0.00000 0.00000 1.00000
  In11 In 0.45579 0.14654 0.50000 1.00000
  Rh1 Rh 0.89548 0.10452 0.50000 1.00000
  Rh2 Rh 0.54283 0.27858 0.00000 1.00000
  Rh3 Rh 0.45717 0.72142 0.00000 1.00000
  Rh4 Rh 0.10452 0.89548 0.50000 1.00000
  Rh5 Rh 0.72142 0.45717 0.00000 1.00000
  Rh6 Rh 0.27858 0.54283 0.00000 1.00000
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