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Sm3Dy2Y

Alexandria ALEX

Alex-ID: agm034659593 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3Dy2Y
Alex-ID
agm034659593
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
392.74
ų
Cell a
8.0256
Å
Cell b
8.0256
Å
Cell c
10.1626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2Y
Sm
6.00 · 50.0%
Dy
4.00 · 33.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-59.4334
eV
Raw total energy
-59.4334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
17.0892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1773_spg15

Decomposition

Sm3(DyY2)2 SmDy5 Sm4DyY

Computed at

2025-04-14 14:45:32

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: agm034659593).

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 agm034659593
data_agm034659593
_cell_length_a     8.02558
_cell_length_b     8.02558
_cell_length_c     10.16258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13085
_cell_volume       392.73634
_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 0.83427 0.16573 0.99939 1.00000
  Sm2 Sm 0.33413 0.66587 0.75000 1.00000
  Sm3 Sm 0.83427 0.16573 0.50061 1.00000
  Sm4 Sm 0.66587 0.33413 0.25000 1.00000
  Sm5 Sm 0.16573 0.83427 0.00061 1.00000
  Sm6 Sm 0.16573 0.83427 0.49939 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.99984 0.00016 0.25000 1.00000
  Dy4 Dy 0.00016 0.99984 0.75000 1.00000
  Y1 Y 0.33434 0.66566 0.25000 1.00000
  Y2 Y 0.66566 0.33434 0.75000 1.00000
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