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SmDy5Sc

Alexandria ALEX

Alex-ID: agm005756825 · Space group: P2_1/m (#11)

Basic Information

Formula
SmDy5Sc
Alex-ID
agm005756825
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
437.08
ų
Cell a
3.5613
Å
Cell b
9.2047
Å
Cell c
13.6815
Å
α angle
102.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy5Sc
Sm
2.00 · 14.3%
Dy
10.00 · 71.4%
Sc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
0.0704
eV/atom
Corrected total energy
-67.1621
eV
Raw total energy
-67.1621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
22.9619
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC5_916_spg11

Decomposition

SmDy5 Sc

Computed at

2023-07-15 03:23:06.429714

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: agm005756825).

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 agm005756825
data_agm005756825
_cell_length_a     3.56129
_cell_length_b     9.20472
_cell_length_c     13.68152
_cell_angle_alpha  102.95202
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.07836
_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 0.75000 0.11187 0.13357 1.00000
  Sm2 Sm 0.25000 0.88813 0.86643 1.00000
  Dy1 Dy 0.25000 0.00943 0.37201 1.00000
  Dy2 Dy 0.75000 0.20166 0.88278 1.00000
  Dy3 Dy 0.75000 0.33182 0.50702 1.00000
  Dy4 Dy 0.25000 0.41715 0.08228 1.00000
  Dy5 Dy 0.25000 0.34849 0.72102 1.00000
  Dy6 Dy 0.75000 0.65151 0.27898 1.00000
  Dy7 Dy 0.75000 0.58285 0.91772 1.00000
  Dy8 Dy 0.25000 0.66818 0.49298 1.00000
  Dy9 Dy 0.25000 0.79834 0.11722 1.00000
  Dy10 Dy 0.75000 0.99057 0.62799 1.00000
  Sc1 Sc 0.25000 0.35042 0.30666 1.00000
  Sc2 Sc 0.75000 0.64958 0.69334 1.00000
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