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Dy12Cu6Ru

Alexandria ALEX

Alex-ID: agm003688397 · Space group: R-3 (#148)

Basic Information

Formula
Dy12Cu6Ru
Alex-ID
agm003688397
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
513.45
ų
Cell a
8.0937
Å
Cell b
8.0937
Å
Cell c
8.0937
Å
α angle
97.92
°
β angle
97.92
°
γ angle
97.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Cu6Ru
Dy
12.00 · 63.2%
Cu
6.00 · 31.6%
Ru
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2221
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-89.3505
eV
Raw total energy
-89.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
19.7843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Dy3Ru DyCu Dy

Computed at

2022-04-12 20:21:02.090575

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: agm003688397).

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 agm003688397
data_agm003688397
_cell_length_a     8.09373
_cell_length_b     8.09373
_cell_length_c     8.09373
_cell_angle_alpha  97.92186
_cell_angle_beta   97.92186
_cell_angle_gamma  97.92186
_cell_volume       513.44744
_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 0.81016 0.58349 0.43343 1.00000
  Dy2 Dy 0.43343 0.81016 0.58349 1.00000
  Dy3 Dy 0.58349 0.43343 0.81016 1.00000
  Dy4 Dy 0.18984 0.41651 0.56657 1.00000
  Dy5 Dy 0.56657 0.18984 0.41651 1.00000
  Dy6 Dy 0.41651 0.56657 0.18984 1.00000
  Dy7 Dy 0.08393 0.96608 0.32102 1.00000
  Dy8 Dy 0.03392 0.67898 0.91607 1.00000
  Dy9 Dy 0.67898 0.91607 0.03392 1.00000
  Dy10 Dy 0.91607 0.03392 0.67898 1.00000
  Dy11 Dy 0.96608 0.32102 0.08393 1.00000
  Dy12 Dy 0.32102 0.08393 0.96608 1.00000
  Cu1 Cu 0.68834 0.87270 0.37349 1.00000
  Cu2 Cu 0.62651 0.31166 0.12730 1.00000
  Cu3 Cu 0.12730 0.62651 0.31166 1.00000
  Cu4 Cu 0.31166 0.12730 0.62651 1.00000
  Cu5 Cu 0.37349 0.68834 0.87270 1.00000
  Cu6 Cu 0.87270 0.37349 0.68834 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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