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Dy6Ni2Ru

Alexandria ALEX

Alex-ID: agm005696762 · Space group: Immm (#71)

Basic Information

Formula
Dy6Ni2Ru
Alex-ID
agm005696762
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
422.57
ų
Cell a
8.1885
Å
Cell b
8.1885
Å
Cell c
8.1885
Å
α angle
108.82
°
β angle
110.41
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ni2Ru
Dy
12.00 · 66.7%
Ni
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-102.4216
eV
Raw total energy
-102.4216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.7013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Dy3Ru Dy3Ni DyNi

Computed at

2023-07-08 22:21:21.348995

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: agm005696762).

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 agm005696762
data_agm005696762
_cell_length_a     8.18848
_cell_length_b     8.18848
_cell_length_c     8.18848
_cell_angle_alpha  108.81582
_cell_angle_beta   110.40582
_cell_angle_gamma  109.19630
_cell_volume       422.56784
_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
  Dy1 Dy 0.56852 0.74333 0.82520 1.00000
  Dy2 Dy 0.43147 0.25667 0.17480 1.00000
  Dy3 Dy 0.08186 0.25667 0.82520 1.00000
  Dy4 Dy 0.91813 0.74333 0.17480 1.00000
  Dy5 Dy 0.81541 0.73630 0.55171 1.00000
  Dy6 Dy 0.18459 0.26370 0.44829 1.00000
  Dy7 Dy 0.18459 0.73630 0.92089 1.00000
  Dy8 Dy 0.81541 0.26370 0.07911 1.00000
  Dy9 Dy 0.69144 0.36430 0.67286 1.00000
  Dy10 Dy 0.30856 0.63570 0.32714 1.00000
  Dy11 Dy 0.30856 0.98142 0.67286 1.00000
  Dy12 Dy 0.69144 0.01858 0.32714 1.00000
  Ni1 Ni 0.50000 0.38087 0.88087 1.00000
  Ni2 Ni 0.50000 0.61913 0.11913 1.00000
  Ni3 Ni 0.65962 1.00000 0.65962 1.00000
  Ni4 Ni 0.34038 0.00000 0.34038 1.00000
  Ru1 Ru 0.00001 0.50000 0.50001 1.00000
  Ru2 Ru 1.00000 0.00000 1.00000 1.00000
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