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Sm5Dy12Y

Alexandria ALEX

Alex-ID: agm063545605 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Dy12Y
Alex-ID
agm063545605
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
577.09
ų
Cell a
6.1959
Å
Cell b
6.1959
Å
Cell c
17.4789
Å
α angle
86.62
°
β angle
93.38
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Dy12Y
Sm
5.00 · 27.8%
Dy
12.00 · 66.7%
Y
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-85.1996
eV
Raw total energy
-85.1996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.0761
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Sm3(DyY2)2 SmDy5 Sm4DyY

Computed at

2025-02-22 13:32:00

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: agm063545605).

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 agm063545605
data_agm063545605
_cell_length_a     6.19588
_cell_length_b     6.19588
_cell_length_c     17.47889
_cell_angle_alpha  86.62198
_cell_angle_beta   93.37802
_cell_angle_gamma  60.00612
_cell_volume       577.08561
_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 0.50000 1.00000
  Sm2 Sm 0.83335 0.83335 0.50000 1.00000
  Sm3 Sm 0.16665 0.16665 0.50000 1.00000
  Sm4 Sm 0.33338 0.33338 0.00000 1.00000
  Sm5 Sm 0.66662 0.66662 0.00000 1.00000
  Dy1 Dy 0.77752 0.22248 0.33275 1.00000
  Dy2 Dy 0.22248 0.77752 0.66725 1.00000
  Dy3 Dy 0.60993 0.39007 0.83158 1.00000
  Dy4 Dy 0.39007 0.60993 0.16842 1.00000
  Dy5 Dy 0.94335 0.72303 0.83159 1.00000
  Dy6 Dy 0.72303 0.94335 0.16841 1.00000
  Dy7 Dy 0.27697 0.05665 0.83159 1.00000
  Dy8 Dy 0.05665 0.27697 0.16841 1.00000
  Dy9 Dy 0.88892 0.44460 0.66725 1.00000
  Dy10 Dy 0.55540 0.11108 0.66725 1.00000
  Dy11 Dy 0.44460 0.88892 0.33275 1.00000
  Dy12 Dy 0.11108 0.55540 0.33275 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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