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SmAlH3

Alexandria ALEX

Alex-ID: agm007420988 · Space group: Pnma (#62)

Basic Information

Formula
SmAlH3
Alex-ID
agm007420988
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
229.78
ų
Cell a
4.6728
Å
Cell b
6.4799
Å
Cell c
7.5886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAlH3
Sm
4.00 · 20.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2888
eV/atom
Formation energy
-0.2529
eV/atom
Corrected total energy
-77.8112
eV
Raw total energy
-77.8112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
2.8521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4861_spg15

Decomposition

SmH3 Al

Computed at

2024-03-15 16:15:19.565720

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: agm007420988).

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 agm007420988
data_agm007420988
_cell_length_a     4.67277
_cell_length_b     6.47989
_cell_length_c     7.58860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.77553
_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 0.25000 0.23929 0.08884 1.00000
  Sm2 Sm 0.75000 0.76071 0.91116 1.00000
  Sm3 Sm 0.25000 0.73929 0.41116 1.00000
  Sm4 Sm 0.75000 0.26071 0.58884 1.00000
  Al1 Al 0.25000 0.98531 0.74210 1.00000
  Al2 Al 0.75000 0.01469 0.25790 1.00000
  Al3 Al 0.25000 0.48531 0.75790 1.00000
  Al4 Al 0.75000 0.51469 0.24210 1.00000
  H1 H 0.75000 0.41836 0.02718 1.00000
  H2 H 0.25000 0.58164 0.97282 1.00000
  H3 H 0.75000 0.91836 0.47282 1.00000
  H4 H 0.25000 0.08164 0.52718 1.00000
  H5 H 0.46335 0.40102 0.34992 1.00000
  H6 H 0.96335 0.59898 0.65008 1.00000
  H7 H 0.03665 0.90102 0.15008 1.00000
  H8 H 0.53665 0.09898 0.84992 1.00000
  H9 H 0.53665 0.59898 0.65008 1.00000
  H10 H 0.03665 0.40102 0.34992 1.00000
  H11 H 0.96335 0.09898 0.84992 1.00000
  H12 H 0.46335 0.90102 0.15008 1.00000
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