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SmSc(H3Rh)2

Alexandria ALEX

Alex-ID: agm007709809 · Space group: C2/c (#15)

Basic Information

Formula
SmSc(H3Rh)2
Alex-ID
agm007709809
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.07
ų
Cell a
5.9174
Å
Cell b
5.9174
Å
Cell c
6.0325
Å
α angle
77.68
°
β angle
77.68
°
γ angle
101.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSc(H3Rh)2
Sm
2.00 · 10.0%
Sc
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-0.6271
eV/atom
Corrected total energy
-102.9338
eV
Raw total energy
-102.9338
eV

Electronic Structure

Indirect band gap
0.0254
eV
Direct band gap
0.2000
eV
DOS at Fermi level
1.5876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

ScH3Rh SmH3Rh

Computed at

2024-03-05 19:14:58.763650

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: agm007709809).

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 agm007709809
data_agm007709809
_cell_length_a     5.91740
_cell_length_b     5.91740
_cell_length_c     6.03249
_cell_angle_alpha  77.67782
_cell_angle_beta   77.67782
_cell_angle_gamma  101.28320
_cell_volume       195.06702
_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 0.83981 0.16019 0.75000 1.00000
  Sm2 Sm 0.16019 0.83981 0.25000 1.00000
  Sc1 Sc 0.40241 0.59759 0.75000 1.00000
  Sc2 Sc 0.59759 0.40241 0.25000 1.00000
  H1 H 0.43838 0.90687 0.87843 1.00000
  H2 H 0.09313 0.56162 0.62157 1.00000
  H3 H 0.56162 0.09313 0.12157 1.00000
  H4 H 0.90687 0.43838 0.37843 1.00000
  H5 H 0.18706 0.20605 0.94840 1.00000
  H6 H 0.79395 0.81294 0.55160 1.00000
  H7 H 0.81294 0.79395 0.05160 1.00000
  H8 H 0.20605 0.18706 0.44840 1.00000
  H9 H 0.53907 0.33318 0.61380 1.00000
  H10 H 0.66682 0.46093 0.88620 1.00000
  H11 H 0.46093 0.66682 0.38620 1.00000
  H12 H 0.33318 0.53907 0.11380 1.00000
  Rh1 Rh 0.07120 0.32412 0.17896 1.00000
  Rh2 Rh 0.67588 0.92880 0.32104 1.00000
  Rh3 Rh 0.92880 0.67588 0.82104 1.00000
  Rh4 Rh 0.32412 0.07120 0.67896 1.00000
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