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PrNd(URu2)2

Alexandria ALEX

Alex-ID: agm047657463 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrNd(URu2)2
Alex-ID
agm047657463
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.39
ų
Cell a
11.1026
Å
Cell b
11.1026
Å
Cell c
11.1026
Å
α angle
22.87
°
β angle
22.87
°
γ angle
22.87
°

Composition

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

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.3147
eV/atom
Corrected total energy
-71.7534
eV
Raw total energy
-71.7534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
8.2325
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

U4Ru3 Pr2URu3 Nd2URu3 URu2

Computed at

2024-11-13 13:49:41.893269

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: agm047657463).

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 agm047657463
data_agm047657463
_cell_length_a     11.10261
_cell_length_b     11.10261
_cell_length_c     11.10261
_cell_angle_alpha  22.86940
_cell_angle_beta   22.86940
_cell_angle_gamma  22.86940
_cell_volume       181.38797
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  U1 U 0.75057 0.75057 0.75057 1.00000
  U2 U 0.24943 0.24943 0.24943 1.00000
  Ru1 Ru 0.39808 0.39808 0.39808 1.00000
  Ru2 Ru 0.89696 0.89696 0.89696 1.00000
  Ru3 Ru 0.10304 0.10304 0.10304 1.00000
  Ru4 Ru 0.60192 0.60192 0.60192 1.00000
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