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Sm2Rh

Alexandria ALEX

Alex-ID: agm005541371 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Rh
Alex-ID
agm005541371
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.36
ų
Cell a
3.8111
Å
Cell b
6.5313
Å
Cell c
7.2342
Å
α angle
74.16
°
β angle
74.73
°
γ angle
73.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Rh
Sm
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-0.5521
eV/atom
Corrected total energy
-36.9098
eV
Raw total energy
-36.9098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
6.4210
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_67_spg12

Decomposition

Sm7Rh3 Sm5Rh3

Computed at

2023-05-28 13:51:17.917939

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: agm005541371).

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 agm005541371
data_agm005541371
_cell_length_a     3.81110
_cell_length_b     6.53127
_cell_length_c     7.23420
_cell_angle_alpha  74.15953
_cell_angle_beta   74.72760
_cell_angle_gamma  73.03679
_cell_volume       162.35582
_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 0.58375 0.22026 0.61224 1.00000
  Sm2 Sm 0.41625 0.77974 0.38776 1.00000
  Sm3 Sm 0.16870 0.74120 0.92141 1.00000
  Sm4 Sm 0.83130 0.25880 0.07859 1.00000
  Rh1 Rh 0.12796 0.44159 0.30250 1.00000
  Rh2 Rh 0.87204 0.55841 0.69750 1.00000
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