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SmDy3Y4

Alexandria ALEX

Alex-ID: agm016836734 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
SmDy3Y4
Alex-ID
agm016836734
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.33
ų
Cell a
12.0787
Å
Cell b
12.0787
Å
Cell c
6.1973
Å
α angle
75.13
°
β angle
104.87
°
γ angle
162.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy3Y4
Sm
1.00 · 12.5%
Dy
3.00 · 37.5%
Y
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-44.3860
eV
Raw total energy
-44.3860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
10.0628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Sm2DyY6 SmDy5 DyY5

Computed at

2025-01-25 09:39:48

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: agm016836734).

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 agm016836734
data_agm016836734
_cell_length_a     12.07872
_cell_length_b     12.07872
_cell_length_c     6.19725
_cell_angle_alpha  75.13426
_cell_angle_beta   104.86574
_cell_angle_gamma  162.92894
_cell_volume       256.33296
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.37514 0.62486 0.20956 1.00000
  Dy3 Dy 0.62486 0.37514 0.79044 1.00000
  Y1 Y 0.12497 0.87503 0.28931 1.00000
  Y2 Y 0.87503 0.12497 0.71069 1.00000
  Y3 Y 0.24994 0.75006 0.75096 1.00000
  Y4 Y 0.75006 0.24994 0.24904 1.00000
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