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Sm(In4Rh)2

Alexandria ALEX

Alex-ID: agm003536232 · Space group: C2/m (#12)

Basic Information

Formula
Sm(In4Rh)2
Alex-ID
agm003536232
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.99
ų
Cell a
5.1909
Å
Cell b
7.3540
Å
Cell c
7.3540
Å
α angle
106.38
°
β angle
96.82
°
γ angle
96.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(In4Rh)2
Sm
1.00 · 9.1%
In
8.00 · 72.7%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.2211
eV/atom
Corrected total energy
-44.0151
eV
Raw total energy
-44.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_148_spg12

Decomposition

In3Rh SmIn5Rh

Computed at

2022-03-17 07:45:05.152392

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: agm003536232).

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 agm003536232
data_agm003536232
_cell_length_a     5.19093
_cell_length_b     7.35396
_cell_length_c     7.35396
_cell_angle_alpha  106.38037
_cell_angle_beta   96.82395
_cell_angle_gamma  96.82395
_cell_volume       263.98571
_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 0.00000 1.00000
  In1 In 0.89520 0.91754 0.66099 1.00000
  In2 In 0.89520 0.66099 0.91754 1.00000
  In3 In 0.28564 0.61519 0.61519 1.00000
  In4 In 0.50000 0.72871 0.27129 1.00000
  In5 In 0.50000 0.27129 0.72871 1.00000
  In6 In 0.71436 0.38481 0.38481 1.00000
  In7 In 0.10480 0.33901 0.08246 1.00000
  In8 In 0.10480 0.08246 0.33901 1.00000
  Rh1 Rh 0.00000 0.30187 0.69813 1.00000
  Rh2 Rh 0.00000 0.69813 0.30187 1.00000
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