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SmDy3Y2

Alexandria ALEX

Alex-ID: agm034485697 · Space group: Cmmm (#65)

Basic Information

Formula
SmDy3Y2
Alex-ID
agm034485697
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
385.02
ų
Cell a
7.9784
Å
Cell b
7.9784
Å
Cell c
10.0864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy3Y2
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-62.6612
eV
Raw total energy
-62.6612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
16.4345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1840_spg65

Decomposition

Sm2DyY6 SmDy5 DyY5

Computed at

2025-04-14 14:24:55

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: agm034485697).

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 agm034485697
data_agm034485697
_cell_length_a     7.97844
_cell_length_b     7.97844
_cell_length_c     10.08637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15386
_cell_volume       385.01845
_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 0.33330 0.66670 0.00000 1.00000
  Sm2 Sm 0.66670 0.33330 0.00000 1.00000
  Dy1 Dy 0.83333 0.16667 0.74948 1.00000
  Dy2 Dy 0.50000 0.50000 0.25078 1.00000
  Dy3 Dy 0.16667 0.83333 0.25052 1.00000
  Dy4 Dy 0.83333 0.16667 0.25052 1.00000
  Dy5 Dy 0.16667 0.83333 0.74948 1.00000
  Dy6 Dy 0.50000 0.50000 0.74922 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.33335 0.66665 0.50000 1.00000
  Y4 Y 0.66665 0.33335 0.50000 1.00000
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