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Sm3Dy8Y3

Alexandria ALEX

Alex-ID: agm005690313 · Space group: Immm (#71)

Basic Information

Formula
Sm3Dy8Y3
Alex-ID
agm005690313
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
458.17
ų
Cell a
5.6463
Å
Cell b
9.6592
Å
Cell c
9.6592
Å
α angle
101.39
°
β angle
73.01
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy8Y3
Sm
3.00 · 21.4%
Dy
8.00 · 57.1%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-68.8091
eV
Raw total energy
-68.8091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
22.1557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Sm2DyY6 SmDy5 SmY2

Computed at

2023-06-29 11:37:54.693470

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: agm005690313).

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 agm005690313
data_agm005690313
_cell_length_a     5.64634
_cell_length_b     9.65925
_cell_length_c     9.65925
_cell_angle_alpha  101.39355
_cell_angle_beta   73.00657
_cell_angle_gamma  73.00657
_cell_volume       458.17054
_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 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.81687 0.18313 1.00000
  Sm3 Sm 1.00000 0.18313 0.81687 1.00000
  Dy1 Dy 0.65924 0.11822 0.56291 1.00000
  Dy2 Dy 0.34076 0.88178 0.43709 1.00000
  Dy3 Dy 0.65924 0.56291 0.11822 1.00000
  Dy4 Dy 0.34076 0.43709 0.88178 1.00000
  Dy5 Dy 0.84224 0.76112 0.55474 1.00000
  Dy6 Dy 0.15776 0.23888 0.44526 1.00000
  Dy7 Dy 0.84224 0.55474 0.76112 1.00000
  Dy8 Dy 0.15776 0.44526 0.23888 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79827 0.20180 0.20180 1.00000
  Y3 Y 0.20173 0.79820 0.79820 1.00000
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