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Sm3Dy7Y2

Alexandria ALEX

Alex-ID: agm025290633 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Dy7Y2
Alex-ID
agm025290633
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.33
ų
Cell a
17.3849
Å
Cell b
17.3849
Å
Cell c
6.1831
Å
α angle
86.60
°
β angle
93.40
°
γ angle
168.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy7Y2
Sm
3.00 · 25.0%
Dy
7.00 · 58.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
0.0130
eV/atom
Corrected total energy
-59.1675
eV
Raw total energy
-59.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
15.7992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_13_spg10

Decomposition

Sm3(DyY2)2 SmDy5 Sm4DyY

Computed at

2025-04-01 23:06:51

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: agm025290633).

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 agm025290633
data_agm025290633
_cell_length_a     17.38494
_cell_length_b     17.38494
_cell_length_c     6.18305
_cell_angle_alpha  86.59552
_cell_angle_beta   93.40448
_cell_angle_gamma  168.07874
_cell_volume       385.33186
_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 0.00000 1.00000
  Sm2 Sm 0.16577 0.83423 0.55597 1.00000
  Sm3 Sm 0.83423 0.16577 0.44403 1.00000
  Dy1 Dy 0.24995 0.75005 0.25138 1.00000
  Dy2 Dy 0.75005 0.24995 0.74862 1.00000
  Dy3 Dy 0.58270 0.41730 0.36334 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  Dy5 Dy 0.41730 0.58270 0.63666 1.00000
  Dy6 Dy 0.91674 0.08326 0.13763 1.00000
  Dy7 Dy 0.08326 0.91674 0.86237 1.00000
  Y1 Y 0.66619 0.33381 0.05555 1.00000
  Y2 Y 0.33381 0.66619 0.94445 1.00000
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