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SmDy5Ni2

Alexandria ALEX

Alex-ID: agm006017374 · Space group: Cmcm (#63)

Basic Information

Formula
SmDy5Ni2
Alex-ID
agm006017374
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
435.41
ų
Cell a
3.6405
Å
Cell b
6.7725
Å
Cell c
18.3346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy5Ni2
Sm
2.00 · 12.5%
Dy
10.00 · 62.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.1434
eV/atom
Corrected total energy
-80.9143
eV
Raw total energy
-80.9143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.5850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

Dy3Ni DyNi Sm

Computed at

2023-09-02 15:57:08

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: agm006017374).

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 agm006017374
data_agm006017374
_cell_length_a     3.64048
_cell_length_b     6.77249
_cell_length_c     18.33456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.59107
_cell_volume       435.40755
_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 0.69922 0.39845 0.75000 1.00000
  Sm2 Sm 0.30078 0.60155 0.25000 1.00000
  Dy1 Dy 0.93735 0.87470 0.91163 1.00000
  Dy2 Dy 0.93735 0.87470 0.58837 1.00000
  Dy3 Dy 0.32732 0.65464 0.44106 1.00000
  Dy4 Dy 0.32732 0.65464 0.05894 1.00000
  Dy5 Dy 0.57548 0.15096 0.25000 1.00000
  Dy6 Dy 0.42452 0.84904 0.75000 1.00000
  Dy7 Dy 0.67268 0.34536 0.55894 1.00000
  Dy8 Dy 0.67268 0.34536 0.94106 1.00000
  Dy9 Dy 0.06265 0.12530 0.08837 1.00000
  Dy10 Dy 0.06265 0.12530 0.41163 1.00000
  Ni1 Ni 0.71022 0.42045 0.36430 1.00000
  Ni2 Ni 0.71022 0.42045 0.13570 1.00000
  Ni3 Ni 0.28978 0.57955 0.63570 1.00000
  Ni4 Ni 0.28978 0.57955 0.86430 1.00000
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