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SmGa2H8Rh

Alexandria ALEX

Alex-ID: agm007226471 · Space group: P-1 (#2)

Basic Information

Formula
SmGa2H8Rh
Alex-ID
agm007226471
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.73
ų
Cell a
4.2866
Å
Cell b
5.8514
Å
Cell c
6.8691
Å
α angle
56.70
°
β angle
66.97
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGa2H8Rh
Sm
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-46.4787
eV
Raw total energy
-46.4787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0795
eV
DOS at Fermi level
0.5945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_319_spg2

Decomposition

GaH9 Ga3Rh SmH3 SmH6Rh

Computed at

2025-05-28 04:51:20

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: agm007226471).

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 agm007226471
data_agm007226471
_cell_length_a     4.28664
_cell_length_b     5.85138
_cell_length_c     6.86908
_cell_angle_alpha  56.69557
_cell_angle_beta   66.96861
_cell_angle_gamma  68.17713
_cell_volume       129.73347
_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 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.37755 0.05697 0.30729 1.00000
  Ga2 Ga 0.62245 0.94303 0.69271 1.00000
  H1 H 0.28328 0.21050 0.83312 1.00000
  H2 H 0.28330 0.69334 0.06938 1.00000
  H3 H 0.96647 0.98480 0.76992 1.00000
  H4 H 0.71672 0.78950 0.16688 1.00000
  H5 H 0.71670 0.30666 0.93062 1.00000
  H6 H 0.03353 0.01520 0.23008 1.00000
  H7 H 0.61061 0.31539 0.47810 1.00000
  H8 H 0.38939 0.68461 0.52190 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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