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Dy4RuRh

Alexandria ALEX

Alex-ID: agm005803014 · Space group: C2/c (#15)

Basic Information

Formula
Dy4RuRh
Alex-ID
agm005803014
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.62
ų
Cell a
6.3055
Å
Cell b
7.4535
Å
Cell c
7.8740
Å
α angle
114.00
°
β angle
108.77
°
γ angle
99.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4RuRh
Dy
8.00 · 66.7%
Ru
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.5158
eV/atom
Corrected total energy
-76.2740
eV
Raw total energy
-76.2740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
9.4708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2364_spg15

Decomposition

Dy5Ru2 Dy5Rh3 Dy2Ru

Computed at

2023-08-05 03:46:45.589607

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: agm005803014).

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 agm005803014
data_agm005803014
_cell_length_a     6.30546
_cell_length_b     7.45350
_cell_length_c     7.87399
_cell_angle_alpha  114.00153
_cell_angle_beta   108.76858
_cell_angle_gamma  99.56568
_cell_volume       300.61841
_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 0.00469 0.23898 0.87129 1.00000
  Dy2 Dy 0.79400 0.69340 0.64830 1.00000
  Dy3 Dy 0.36660 0.63231 0.87129 1.00000
  Dy4 Dy 0.35430 0.95491 0.64830 1.00000
  Dy5 Dy 0.64570 0.04509 0.35170 1.00000
  Dy6 Dy 0.63340 0.36769 0.12871 1.00000
  Dy7 Dy 0.20600 0.30660 0.35170 1.00000
  Dy8 Dy 0.99531 0.76102 0.12871 1.00000
  Ru1 Ru 0.25109 0.00109 0.00217 1.00000
  Ru2 Ru 0.74891 0.99891 0.99783 1.00000
  Rh1 Rh 0.38585 0.63585 0.27170 1.00000
  Rh2 Rh 0.61415 0.36415 0.72830 1.00000
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