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Dy2URu4

Alexandria ALEX

Alex-ID: agm006065713 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2URu4
Alex-ID
agm006065713
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.86
ų
Cell a
4.4672
Å
Cell b
4.4672
Å
Cell c
7.5509
Å
α angle
107.21
°
β angle
107.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2URu4
Dy
2.00 · 28.6%
U
1.00 · 14.3%
Ru
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3724
eV/atom
Formation energy
-0.0734
eV/atom
Corrected total energy
-58.1129
eV
Raw total energy
-58.1129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
5.5512
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_2887_spg139

Decomposition

Dy2URu3 URu3 DyRu2

Computed at

2023-10-15 16:02:43

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: agm006065713).

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 agm006065713
data_agm006065713
_cell_length_a     4.46715
_cell_length_b     4.46715
_cell_length_c     7.55090
_cell_angle_alpha  107.20567
_cell_angle_beta   107.20567
_cell_angle_gamma  90.00000
_cell_volume       136.86349
_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 0.73894 0.73894 0.47788 1.00000
  Dy2 Dy 0.26106 0.26106 0.52212 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.39652 0.89652 0.79305 1.00000
  Ru2 Ru 0.89652 0.39652 0.79305 1.00000
  Ru3 Ru 0.60348 0.10348 0.20695 1.00000
  Ru4 Ru 0.10348 0.60348 0.20695 1.00000
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