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SmAl5H6

Alexandria ALEX

Alex-ID: agm007339409 · Space group: C2/m (#12)

Basic Information

Formula
SmAl5H6
Alex-ID
agm007339409
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.13
ų
Cell a
5.9824
Å
Cell b
5.9824
Å
Cell c
6.0583
Å
α angle
83.89
°
β angle
83.89
°
γ angle
41.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAl5H6
Sm
1.00 · 8.3%
Al
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2127
eV/atom
Formation energy
-0.0527
eV/atom
Corrected total energy
-43.5225
eV
Raw total energy
-43.5225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
2.5785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_450_spg65

Decomposition

SmH3 AlH3 Al

Computed at

2024-10-14 12:28:20.660562

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: agm007339409).

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 agm007339409
data_agm007339409
_cell_length_a     5.98242
_cell_length_b     5.98242
_cell_length_c     6.05834
_cell_angle_alpha  83.88881
_cell_angle_beta   83.88881
_cell_angle_gamma  41.64105
_cell_volume       143.13361
_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 0.00000 0.00000 1.00000
  Al1 Al 0.29764 0.29764 0.36679 1.00000
  Al2 Al 0.71178 0.71178 0.14654 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.28822 0.28822 0.85346 1.00000
  Al5 Al 0.70236 0.70236 0.63321 1.00000
  H1 H 0.42710 0.42710 0.93743 1.00000
  H2 H 0.67768 0.21251 0.32392 1.00000
  H3 H 0.21251 0.67768 0.32392 1.00000
  H4 H 0.78749 0.32232 0.67608 1.00000
  H5 H 0.32232 0.78749 0.67608 1.00000
  H6 H 0.57290 0.57290 0.06257 1.00000
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