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Sm2Al2H5

Alexandria ALEX

Alex-ID: agm007138010 · Space group: Imma (#74)

Basic Information

Formula
Sm2Al2H5
Alex-ID
agm007138010
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
222.98
ų
Cell a
9.5439
Å
Cell b
9.5439
Å
Cell c
9.5439
Å
α angle
152.33
°
β angle
146.37
°
γ angle
44.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Al2H5
Sm
4.00 · 22.2%
Al
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3337
eV/atom
Formation energy
-0.2335
eV/atom
Corrected total energy
-70.4765
eV
Raw total energy
-70.4765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

SmH3 SmAl3 Al

Computed at

2025-04-29 17:12:00

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: agm007138010).

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 agm007138010
data_agm007138010
_cell_length_a     9.54386
_cell_length_b     9.54386
_cell_length_c     9.54386
_cell_angle_alpha  152.32901
_cell_angle_beta   146.36599
_cell_angle_gamma  44.09216
_cell_volume       222.98326
_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 0.14276 0.63039 0.51237 1.00000
  Sm2 Sm 0.85724 0.36961 0.48763 1.00000
  Sm3 Sm 0.61803 0.13039 0.48763 1.00000
  Sm4 Sm 0.38197 0.86961 0.51237 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.31033 0.25000 0.06033 1.00000
  Al4 Al 0.68967 0.75000 0.93967 1.00000
  H1 H 0.18889 0.18889 0.50000 1.00000
  H2 H 0.81111 0.31111 0.00000 1.00000
  H3 H 0.18889 0.68889 0.00000 1.00000
  H4 H 0.81111 0.81111 0.50000 1.00000
  H5 H 0.22081 0.14628 0.07453 1.00000
  H6 H 0.77919 0.85372 0.92547 1.00000
  H7 H 0.57175 0.64628 0.92547 1.00000
  H8 H 0.42825 0.35372 0.07453 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.50000 0.00000 1.00000
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