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Sm3Dy2In

Alexandria ALEX

Alex-ID: agm003408581 · Space group: Immm (#71)

Basic Information

Formula
Sm3Dy2In
Alex-ID
agm003408581
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
191.46
ų
Cell a
6.4698
Å
Cell b
5.7903
Å
Cell c
6.7056
Å
α angle
115.58
°
β angle
118.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2In
Sm
3.00 · 50.0%
Dy
2.00 · 33.3%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3530
eV/atom
Formation energy
0.1763
eV/atom
Corrected total energy
-25.0900
eV
Raw total energy
-25.0900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
8.8444
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Sm3Dy5 SmDy5 Sm5DyIn2

Computed at

2022-02-13 09:53:39.622479

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: agm003408581).

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 agm003408581
data_agm003408581
_cell_length_a     6.46978
_cell_length_b     5.79026
_cell_length_c     6.70564
_cell_angle_alpha  115.57839
_cell_angle_beta   118.84314
_cell_angle_gamma  90.00000
_cell_volume       191.45569
_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 0.12335 0.00000 1.00000
  Sm2 Sm 0.34572 0.46978 0.69144 1.00000
  Sm3 Sm 0.65428 0.77834 0.30856 1.00000
  Dy1 Dy 0.81500 0.43861 0.62999 1.00000
  Dy2 Dy 0.18500 0.80862 0.37001 1.00000
  In1 In 0.50000 0.12423 1.00000 1.00000
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