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SmH3Rh

Alexandria ALEX

Alex-ID: agm007709876 · Space group: C2/c (#15)

Basic Information

Formula
SmH3Rh
Alex-ID
agm007709876
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.72
ų
Cell a
6.0889
Å
Cell b
6.0889
Å
Cell c
6.4202
Å
α angle
77.57
°
β angle
77.57
°
γ angle
102.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmH3Rh
Sm
4.00 · 20.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.6097
eV/atom
Corrected total energy
-99.3702
eV
Raw total energy
-99.3702
eV

Electronic Structure

Indirect band gap
0.0210
eV
Direct band gap
0.0210
eV
DOS at Fermi level
0.9492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7247_spg15

Decomposition

SmH3Rh

Computed at

2024-05-04 01:52:40.020460

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: agm007709876).

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 agm007709876
data_agm007709876
_cell_length_a     6.08888
_cell_length_b     6.08888
_cell_length_c     6.42022
_cell_angle_alpha  77.56883
_cell_angle_beta   77.56883
_cell_angle_gamma  102.05458
_cell_volume       218.71874
_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 0.84387 0.15613 0.75000 1.00000
  Sm2 Sm 0.15613 0.84387 0.25000 1.00000
  Sm3 Sm 0.40260 0.59740 0.75000 1.00000
  Sm4 Sm 0.59740 0.40260 0.25000 1.00000
  H1 H 0.42911 0.92751 0.88801 1.00000
  H2 H 0.07249 0.57089 0.61199 1.00000
  H3 H 0.57089 0.07249 0.11199 1.00000
  H4 H 0.92751 0.42911 0.38801 1.00000
  H5 H 0.17155 0.20121 0.97836 1.00000
  H6 H 0.79879 0.82845 0.52164 1.00000
  H7 H 0.82845 0.79879 0.02164 1.00000
  H8 H 0.20121 0.17155 0.47836 1.00000
  H9 H 0.54929 0.31070 0.62634 1.00000
  H10 H 0.68930 0.45071 0.87366 1.00000
  H11 H 0.45071 0.68930 0.37366 1.00000
  H12 H 0.31070 0.54929 0.12634 1.00000
  Rh1 Rh 0.06975 0.31766 0.19011 1.00000
  Rh2 Rh 0.68234 0.93025 0.30989 1.00000
  Rh3 Rh 0.93025 0.68234 0.80989 1.00000
  Rh4 Rh 0.31766 0.06975 0.69011 1.00000
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