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SmDy5Cd6

Alexandria ALEX

Alex-ID: agm064596563 · Space group: Immm (#71)

Basic Information

Formula
SmDy5Cd6
Alex-ID
agm064596563
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
318.05
ų
Cell a
9.1821
Å
Cell b
9.1821
Å
Cell c
9.1821
Å
α angle
146.42
°
β angle
131.43
°
γ angle
60.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy5Cd6
Sm
1.00 · 8.3%
Dy
5.00 · 41.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-37.0010
eV
Raw total energy
-37.0010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.4282
Total magnetisation
0.7076
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

SmDyCd2 DyCd

Computed at

2024-12-20 23:33:31

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: agm064596563).

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 agm064596563
data_agm064596563
_cell_length_a     9.18207
_cell_length_b     9.18207
_cell_length_c     9.18207
_cell_angle_alpha  146.42196
_cell_angle_beta   131.42644
_cell_angle_gamma  60.34401
_cell_volume       318.04628
_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 0.00000 0.50000 1.00000
  Dy1 Dy 0.33452 0.33452 0.00000 1.00000
  Dy2 Dy 0.16735 0.66735 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.83265 0.33265 0.50000 1.00000
  Dy5 Dy 0.66548 0.66548 0.00000 1.00000
  Cd1 Cd 0.92202 0.16827 0.75375 1.00000
  Cd2 Cd 0.41452 0.16827 0.24625 1.00000
  Cd3 Cd 0.75730 0.50000 0.25730 1.00000
  Cd4 Cd 0.24270 0.50000 0.74270 1.00000
  Cd5 Cd 0.58548 0.83173 0.75375 1.00000
  Cd6 Cd 0.07798 0.83173 0.24625 1.00000
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