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Sm3Dy8Sc3

Alexandria ALEX

Alex-ID: agm005691166 · Space group: Immm (#71)

Basic Information

Formula
Sm3Dy8Sc3
Alex-ID
agm005691166
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
443.49
ų
Cell a
5.3817
Å
Cell b
10.2041
Å
Cell c
10.2041
Å
α angle
56.03
°
β angle
74.71
°
γ angle
74.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy8Sc3
Sm
3.00 · 21.4%
Dy
8.00 · 57.1%
Sc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.3831
eV/atom
Formation energy
0.3798
eV/atom
Corrected total energy
-64.6773
eV
Raw total energy
-64.6773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
17.8181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_60_spg71

Decomposition

Sm3Dy5 SmDy5 Sc

Computed at

2023-06-29 11:11:14.813638

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: agm005691166).

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 agm005691166
data_agm005691166
_cell_length_a     5.38167
_cell_length_b     10.20408
_cell_length_c     10.20409
_cell_angle_alpha  56.02641
_cell_angle_beta   74.71007
_cell_angle_gamma  74.71004
_cell_volume       443.48663
_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 1.00000 0.74236 0.25764 1.00000
  Sm3 Sm 0.00000 0.25764 0.74236 1.00000
  Dy1 Dy 0.62412 0.11305 0.63872 1.00000
  Dy2 Dy 0.37588 0.88695 0.36128 1.00000
  Dy3 Dy 0.62412 0.63871 0.11306 1.00000
  Dy4 Dy 0.37588 0.36129 0.88694 1.00000
  Dy5 Dy 0.79948 0.85645 0.54460 1.00000
  Dy6 Dy 0.20052 0.14355 0.45540 1.00000
  Dy7 Dy 0.79948 0.54460 0.85645 1.00000
  Dy8 Dy 0.20052 0.45540 0.14355 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.82966 0.17032 0.17032 1.00000
  Sc3 Sc 0.17034 0.82968 0.82968 1.00000
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