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Sm4DyY

Alexandria ALEX

Alex-ID: agm022106145 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sm4DyY
Alex-ID
agm022106145
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
396.70
ų
Cell a
9.5532
Å
Cell b
9.5532
Å
Cell c
11.6919
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4DyY
Sm
8.00 · 66.7%
Dy
2.00 · 16.7%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0038
eV/atom
Corrected total energy
-59.9674
eV
Raw total energy
-59.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
12.9385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_775_spg63

Decomposition

Sm4DyY

Computed at

2024-12-09 22:10:51

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: agm022106145).

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 agm022106145
data_agm022106145
_cell_length_a     9.55317
_cell_length_b     9.55317
_cell_length_c     11.69186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.17466
_cell_volume       396.70003
_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 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.83310 0.16690 0.99858 1.00000
  Sm4 Sm 0.16690 0.83310 0.00142 1.00000
  Sm5 Sm 0.16690 0.83310 0.49858 1.00000
  Sm6 Sm 0.83310 0.16690 0.50142 1.00000
  Sm7 Sm 0.38815 0.61185 0.25000 1.00000
  Sm8 Sm 0.61185 0.38815 0.75000 1.00000
  Dy1 Dy 0.72170 0.27830 0.25000 1.00000
  Dy2 Dy 0.27830 0.72170 0.75000 1.00000
  Y1 Y 0.05590 0.94410 0.25000 1.00000
  Y2 Y 0.94410 0.05590 0.75000 1.00000
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