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Sm3Dy3Sc5

Alexandria ALEX

Alex-ID: agm003375263 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sm3Dy3Sc5
Alex-ID
agm003375263
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
383.60
ų
Cell a
5.4076
Å
Cell b
9.0504
Å
Cell c
9.0504
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy3Sc5
Sm
3.00 · 27.3%
Dy
3.00 · 27.3%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.8169
eV/atom
Formation energy
0.8153
eV/atom
Corrected total energy
-50.6708
eV
Raw total energy
-50.6708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2008
Total magnetisation
0.0106
μB

Additional Information

Prototype ID

A3B3C5_66_spg189

Decomposition

Sm3Dy5 Sm Sc

Computed at

2022-02-08 23:07:09.631699

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: agm003375263).

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 agm003375263
data_agm003375263
_cell_length_a     5.40763
_cell_length_b     9.05041
_cell_length_c     9.05041
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.59573
_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 0.61879 0.61879 1.00000
  Sm2 Sm 0.50000 0.00000 0.38121 1.00000
  Sm3 Sm 0.50000 0.38121 0.00000 1.00000
  Dy1 Dy 0.00000 0.38605 0.38605 1.00000
  Dy2 Dy 0.00000 0.61395 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.61395 1.00000
  Sc1 Sc 0.50000 0.33333 0.66667 1.00000
  Sc2 Sc 0.50000 0.66667 0.33333 1.00000
  Sc3 Sc 0.50000 0.24137 0.24137 1.00000
  Sc4 Sc 0.50000 0.00000 0.75863 1.00000
  Sc5 Sc 0.50000 0.75863 0.00000 1.00000
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