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Dy2URu2

Alexandria ALEX

Alex-ID: agm012010924 · Space group: Immm (#71)

Basic Information

Formula
Dy2URu2
Alex-ID
agm012010924
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
112.11
ų
Cell a
6.0130
Å
Cell b
6.0130
Å
Cell c
6.0806
Å
α angle
59.63
°
β angle
120.37
°
γ angle
142.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2URu2
Dy
2.00 · 40.0%
U
1.00 · 20.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.3831
eV/atom
Corrected total energy
-40.9630
eV
Raw total energy
-40.9630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
7.3017
Total magnetisation
0.0417
μB

Additional Information

Prototype ID

AB2C2_566_spg12

Decomposition

Dy2URu3 Dy5Ru2 U

Computed at

2025-04-14 00:14:02

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: agm012010924).

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 agm012010924
data_agm012010924
_cell_length_a     6.01299
_cell_length_b     6.01299
_cell_length_c     6.08059
_cell_angle_alpha  59.62940
_cell_angle_beta   120.37060
_cell_angle_gamma  142.92978
_cell_volume       112.10987
_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 0.29889 0.70111 0.79884 1.00000
  Dy2 Dy 0.70111 0.29889 0.20116 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00004 0.99996 0.22249 1.00000
  Ru2 Ru 0.99996 0.00004 0.77751 1.00000
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