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Sm(Dy3Y)2

Alexandria ALEX

Alex-ID: agm033402359 · Space group: C2/m (#12)

Basic Information

Formula
Sm(Dy3Y)2
Alex-ID
agm033402359
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.31
ų
Cell a
9.5000
Å
Cell b
9.5000
Å
Cell c
9.5365
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Dy3Y)2
Sm
1.00 · 11.1%
Dy
6.00 · 66.7%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-45.2946
eV
Raw total energy
-45.2946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_97_spg71

Decomposition

Dy5Y SmDy5 DyY5

Computed at

2025-01-03 20:12:40

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: agm033402359).

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 agm033402359
data_agm033402359
_cell_length_a     9.49995
_cell_length_b     9.49995
_cell_length_c     9.53647
_cell_angle_alpha  64.74384
_cell_angle_beta   115.25616
_cell_angle_gamma  158.24480
_cell_volume       287.31487
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33271 0.66729 0.49833 1.00000
  Dy2 Dy 0.66729 0.33271 0.50167 1.00000
  Dy3 Dy 0.81487 0.18513 0.16532 1.00000
  Dy4 Dy 0.18513 0.81487 0.83468 1.00000
  Dy5 Dy 0.51869 0.48131 0.83387 1.00000
  Dy6 Dy 0.48131 0.51869 0.16613 1.00000
  Y1 Y 0.85221 0.14779 0.83349 1.00000
  Y2 Y 0.14779 0.85221 0.16651 1.00000
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