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SmY(H3Rh)2

Alexandria ALEX

Alex-ID: agm007709822 · Space group: C2/c (#15)

Basic Information

Formula
SmY(H3Rh)2
Alex-ID
agm007709822
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
211.88
ų
Cell a
6.0461
Å
Cell b
6.0461
Å
Cell c
6.2931
Å
α angle
77.77
°
β angle
77.77
°
γ angle
102.01
°

Composition

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

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.6365
eV/atom
Corrected total energy
-103.3860
eV
Raw total energy
-103.3860
eV

Electronic Structure

Indirect band gap
0.0834
eV
Direct band gap
0.0834
eV
DOS at Fermi level
1.3367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_574_spg15

Decomposition

SmH3Rh YH3Rh

Computed at

2024-05-14 00:59:50.067867

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: agm007709822).

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 agm007709822
data_agm007709822
_cell_length_a     6.04610
_cell_length_b     6.04610
_cell_length_c     6.29312
_cell_angle_alpha  77.77105
_cell_angle_beta   77.77105
_cell_angle_gamma  102.00574
_cell_volume       211.88468
_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 0.84273 0.15727 0.25000 1.00000
  Sm2 Sm 0.15727 0.84273 0.75000 1.00000
  Y1 Y 0.40233 0.59767 0.25000 1.00000
  Y2 Y 0.59767 0.40233 0.75000 1.00000
  H1 H 0.43146 0.92346 0.38455 1.00000
  H2 H 0.07654 0.56854 0.11545 1.00000
  H3 H 0.56854 0.07654 0.61545 1.00000
  H4 H 0.92346 0.43146 0.88455 1.00000
  H5 H 0.17671 0.20222 0.46873 1.00000
  H6 H 0.79778 0.82329 0.03127 1.00000
  H7 H 0.82329 0.79778 0.53127 1.00000
  H8 H 0.20222 0.17671 0.96873 1.00000
  H9 H 0.54593 0.31775 0.12324 1.00000
  H10 H 0.68225 0.45407 0.37676 1.00000
  H11 H 0.45407 0.68225 0.87676 1.00000
  H12 H 0.31775 0.54593 0.62324 1.00000
  Rh1 Rh 0.07158 0.31832 0.68682 1.00000
  Rh2 Rh 0.68168 0.92842 0.81318 1.00000
  Rh3 Rh 0.92842 0.68168 0.31318 1.00000
  Rh4 Rh 0.31832 0.07158 0.18682 1.00000
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