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Dy5U2Ru5

Alexandria ALEX

Alex-ID: agm005654401 · Space group: P-1 (#2)

Basic Information

Formula
Dy5U2Ru5
Alex-ID
agm005654401
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
269.59
ų
Cell a
4.8934
Å
Cell b
5.0928
Å
Cell c
11.9462
Å
α angle
91.74
°
β angle
77.79
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5U2Ru5
Dy
5.00 · 41.7%
U
2.00 · 16.7%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2212
eV/atom
Formation energy
-0.2248
eV/atom
Corrected total energy
-94.6715
eV
Raw total energy
-94.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
13.0819
Total magnetisation
2.0148
μB

Additional Information

Prototype ID

A2B5C5_66_spg12

Decomposition

Dy2URu3 Dy5Ru2 U

Computed at

2023-06-19 07:20:36.173053

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: agm005654401).

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 agm005654401
data_agm005654401
_cell_length_a     4.89338
_cell_length_b     5.09281
_cell_length_c     11.94623
_cell_angle_alpha  91.73933
_cell_angle_beta   77.79157
_cell_angle_gamma  68.89055
_cell_volume       269.59499
_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 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.63166 0.69652 0.04796 1.00000
  Dy3 Dy 0.43751 0.81594 0.34528 1.00000
  Dy4 Dy 0.56249 0.18406 0.65472 1.00000
  Dy5 Dy 0.36834 0.30348 0.95204 1.00000
  U1 U 0.10854 0.79804 0.78766 1.00000
  U2 U 0.89146 0.20196 0.21234 1.00000
  Ru1 Ru 0.75369 0.13713 0.40934 1.00000
  Ru2 Ru 0.94284 0.36339 0.79869 1.00000
  Ru3 Ru 0.05716 0.63661 0.20131 1.00000
  Ru4 Ru 0.24631 0.86287 0.59066 1.00000
  Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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