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Sm3DyIn4

Alexandria ALEX

Alex-ID: agm015804841 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm3DyIn4
Alex-ID
agm015804841
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.34
ų
Cell a
8.5520
Å
Cell b
8.5520
Å
Cell c
8.5520
Å
α angle
143.37
°
β angle
143.37
°
γ angle
52.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3DyIn4
Sm
3.00 · 37.5%
Dy
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.4656
eV/atom
Corrected total energy
-33.5779
eV
Raw total energy
-33.5779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
3.9166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Sm3DyIn4

Computed at

2024-10-15 21:37:18.289352

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: agm015804841).

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 agm015804841
data_agm015804841
_cell_length_a     8.55200
_cell_length_b     8.55200
_cell_length_c     8.55200
_cell_angle_alpha  143.36772
_cell_angle_beta   143.36772
_cell_angle_gamma  52.77384
_cell_volume       221.33962
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.24794 0.24794 0.00000 1.00000
  Sm3 Sm 0.75206 0.75206 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  In1 In 0.87674 0.37674 0.50000 1.00000
  In2 In 0.12326 0.62326 0.50000 1.00000
  In3 In 0.62326 0.12326 0.50000 1.00000
  In4 In 0.37674 0.87674 0.50000 1.00000
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