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SmAl4H8Rh

Alexandria ALEX

Alex-ID: agm007016028 · Space group: P1 (#1)

Basic Information

Formula
SmAl4H8Rh
Alex-ID
agm007016028
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
163.14
ų
Cell a
4.6120
Å
Cell b
4.7442
Å
Cell c
8.1035
Å
α angle
102.61
°
β angle
100.19
°
γ angle
103.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAl4H8Rh
Sm
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.2547
eV/atom
Corrected total energy
-56.5409
eV
Raw total energy
-56.5409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7197
eV
DOS at Fermi level
0.2470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_542_spg1

Decomposition

Al5Rh2 SmH3 AlH3 AlRh

Computed at

2024-03-26 08:14:26.921003

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: agm007016028).

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 agm007016028
data_agm007016028
_cell_length_a     4.61199
_cell_length_b     4.74422
_cell_length_c     8.10349
_cell_angle_alpha  102.61321
_cell_angle_beta   100.19466
_cell_angle_gamma  103.69735
_cell_volume       163.14255
_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 0.60247 0.19617 0.35651 1.00000
  Al1 Al 0.22633 0.66314 0.49982 1.00000
  Al2 Al 0.44772 0.92349 0.91523 1.00000
  Al3 Al 0.87724 0.83335 0.70268 1.00000
  Al4 Al 0.04606 0.55453 0.11612 1.00000
  H1 H 0.13462 0.27997 0.39651 1.00000
  H2 H 0.32739 0.28264 0.05850 1.00000
  H3 H 0.73139 0.84349 0.11444 1.00000
  H4 H 0.90561 0.60840 0.30940 1.00000
  H5 H 0.54926 0.54570 0.59333 1.00000
  H6 H 0.40707 0.67752 0.30328 1.00000
  H7 H 0.86659 0.04911 0.56605 1.00000
  H8 H 0.37986 0.03614 0.54830 1.00000
  Rh1 Rh 0.99839 0.00634 0.01983 1.00000
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