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Sm5(DyIn)2

Alexandria ALEX

Alex-ID: agm009269062 · Space group: P-1 (#2)

Basic Information

Formula
Sm5(DyIn)2
Alex-ID
agm009269062
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.44
ų
Cell a
6.8394
Å
Cell b
6.5389
Å
Cell c
6.3890
Å
α angle
97.91
°
β angle
91.29
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(DyIn)2
Sm
5.00 · 55.6%
Dy
2.00 · 22.2%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.1743
eV/atom
Corrected total energy
-39.9327
eV
Raw total energy
-39.9327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_352_spg12

Decomposition

Dy2In SmDy5 Sm5DyIn2

Computed at

2024-05-09 22:54:18.172011

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: agm009269062).

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 agm009269062
data_agm009269062
_cell_length_a     6.83936
_cell_length_b     6.53895
_cell_length_c     6.38895
_cell_angle_alpha  97.90810
_cell_angle_beta   91.28570
_cell_angle_gamma  97.36452
_cell_volume       280.44268
_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 0.75556 0.46371 0.09012 1.00000
  Sm2 Sm 0.24444 0.53629 0.90988 1.00000
  Sm3 Sm 0.85156 0.23072 0.54543 1.00000
  Sm4 Sm 0.14844 0.76928 0.45457 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.64706 0.72156 0.61825 1.00000
  Dy2 Dy 0.35294 0.27844 0.38175 1.00000
  In1 In 0.56178 0.89528 0.17819 1.00000
  In2 In 0.43822 0.10472 0.82181 1.00000
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