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PrDy(URu2)2

Alexandria ALEX

Alex-ID: agm032201028 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrDy(URu2)2
Alex-ID
agm032201028
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.11
ų
Cell a
10.7868
Å
Cell b
10.7868
Å
Cell c
10.7868
Å
α angle
23.56
°
β angle
23.56
°
γ angle
23.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy(URu2)2
Pr
1.00 · 12.5%
Dy
1.00 · 12.5%
U
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.3303
eV/atom
Corrected total energy
-71.7099
eV
Raw total energy
-71.7099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
8.2091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

U4Ru3 Pr2URu3 Dy2URu3 URu2

Computed at

2025-02-28 16:17:44

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: agm032201028).

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 agm032201028
data_agm032201028
_cell_length_a     10.78679
_cell_length_b     10.78679
_cell_length_c     10.78679
_cell_angle_alpha  23.56043
_cell_angle_beta   23.56043
_cell_angle_gamma  23.56043
_cell_volume       176.11005
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  U1 U 0.24684 0.24684 0.24684 1.00000
  U2 U 0.75316 0.75316 0.75316 1.00000
  Ru1 Ru 0.59990 0.59990 0.59990 1.00000
  Ru2 Ru 0.10669 0.10669 0.10669 1.00000
  Ru3 Ru 0.89331 0.89331 0.89331 1.00000
  Ru4 Ru 0.40010 0.40010 0.40010 1.00000
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