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Pr2Y(URu2)3

Alexandria ALEX

Alex-ID: agm040451173 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Y(URu2)3
Alex-ID
agm040451173
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.77
ų
Cell a
7.6258
Å
Cell b
7.6258
Å
Cell c
5.8936
Å
α angle
77.56
°
β angle
77.56
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Y(URu2)3
Pr
2.00 · 16.7%
Y
1.00 · 8.3%
U
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.3254
eV/atom
Corrected total energy
-109.4549
eV
Raw total energy
-109.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

U4Ru3 Pr2URu3 Y2URu3 URu2

Computed at

2024-11-03 07:09:03.742921

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: agm040451173).

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 agm040451173
data_agm040451173
_cell_length_a     7.62583
_cell_length_b     7.62583
_cell_length_c     5.89358
_cell_angle_alpha  77.55673
_cell_angle_beta   77.55673
_cell_angle_gamma  120.01994
_cell_volume       267.76552
_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 0.66654 0.33346 0.50000 1.00000
  Pr2 Pr 0.33346 0.66654 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  U1 U 0.83371 0.16629 0.00000 1.00000
  U2 U 0.16629 0.83371 0.00000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.54049 0.87308 0.88076 1.00000
  Ru2 Ru 0.79630 0.79630 0.11262 1.00000
  Ru3 Ru 0.45951 0.12692 0.11924 1.00000
  Ru4 Ru 0.87308 0.54049 0.88076 1.00000
  Ru5 Ru 0.20370 0.20370 0.88738 1.00000
  Ru6 Ru 0.12692 0.45951 0.11924 1.00000
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