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Sm(H2Rh)4

Alexandria ALEX

Alex-ID: agm006509014 · Space group: C2/m (#12)

Basic Information

Formula
Sm(H2Rh)4
Alex-ID
agm006509014
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.75
ų
Cell a
5.8472
Å
Cell b
5.8472
Å
Cell c
6.0057
Å
α angle
58.68
°
β angle
58.68
°
γ angle
56.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(H2Rh)4
Sm
1.00 · 7.7%
H
8.00 · 61.5%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.2140
eV/atom
Corrected total energy
-62.8297
eV
Raw total energy
-62.8297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_331_spg12

Decomposition

SmH6Rh H8Rh3 Rh

Computed at

2024-02-29 21:24:55.973787

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: agm006509014).

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 agm006509014
data_agm006509014
_cell_length_a     5.84721
_cell_length_b     5.84721
_cell_length_c     6.00574
_cell_angle_alpha  58.68076
_cell_angle_beta   58.68076
_cell_angle_gamma  56.91528
_cell_volume       138.75116
_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 0.50000 0.00000 1.00000
  H1 H 0.28129 0.28129 0.65924 1.00000
  H2 H 0.71871 0.71871 0.34076 1.00000
  H3 H 0.69742 0.19456 0.72350 1.00000
  H4 H 0.80544 0.30258 0.27650 1.00000
  H5 H 0.30258 0.80544 0.27650 1.00000
  H6 H 0.20708 0.20708 0.35858 1.00000
  H7 H 0.79292 0.79292 0.64142 1.00000
  H8 H 0.19456 0.69742 0.72350 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.00000 0.50000 0.50000 1.00000
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