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Sm5(DyAl2)2

Alexandria ALEX

Alex-ID: agm003364136 · Space group: Immm (#71)

Basic Information

Formula
Sm5(DyAl2)2
Alex-ID
agm003364136
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
350.67
ų
Cell a
3.7188
Å
Cell b
13.2357
Å
Cell c
9.9001
Å
α angle
131.95
°
β angle
100.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(DyAl2)2
Sm
5.00 · 45.5%
Dy
2.00 · 18.2%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5185
eV/atom
Formation energy
0.2202
eV/atom
Corrected total energy
-45.3851
eV
Raw total energy
-45.3851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0161
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B4C5_186_spg71

Decomposition

Dy2Al Sm SmAl

Computed at

2022-02-04 22:55:50.469697

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: agm003364136).

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 agm003364136
data_agm003364136
_cell_length_a     3.71876
_cell_length_b     13.23569
_cell_length_c     9.90011
_cell_angle_alpha  131.94844
_cell_angle_beta   100.82523
_cell_angle_gamma  90.00000
_cell_volume       350.67175
_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 0.15071 0.47171 0.30142 1.00000
  Sm2 Sm 0.84929 0.52829 0.69858 1.00000
  Sm3 Sm 0.15071 0.82971 0.30142 1.00000
  Sm4 Sm 0.50000 0.00000 0.00000 1.00000
  Sm5 Sm 0.84929 0.17029 0.69858 1.00000
  Dy1 Dy 0.20255 0.20255 0.40510 1.00000
  Dy2 Dy 0.79745 0.79745 0.59490 1.00000
  Al1 Al 0.59163 0.59163 0.18325 1.00000
  Al2 Al 0.00000 0.16794 0.00000 1.00000
  Al3 Al 0.40837 0.40837 0.81675 1.00000
  Al4 Al 1.00000 0.83206 1.00000 1.00000
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