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Pu2U4Rh

Alexandria ALEX

Alex-ID: agm078565748 · Space group: I-42d (#122)

Basic Information

Formula
Pu2U4Rh
Alex-ID
agm078565748
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
262.82
ų
Cell a
6.9955
Å
Cell b
6.9955
Å
Cell c
6.9945
Å
α angle
72.17
°
β angle
107.83
°
γ angle
67.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2U4Rh
Pu
4.00 · 28.6%
U
8.00 · 57.1%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.0527
eV/atom
Corrected total energy
-163.0732
eV
Raw total energy
-163.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.5047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

URh Pu U

Computed at

2025-01-10 03:38:12

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: agm078565748).

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 agm078565748
data_agm078565748
_cell_length_a     6.99549
_cell_length_b     6.99549
_cell_length_c     6.99455
_cell_angle_alpha  72.17412
_cell_angle_beta   107.82588
_cell_angle_gamma  67.18437
_cell_volume       262.81539
_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
  Pu1 Pu 0.37483 0.39083 0.98429 1.00000
  Pu2 Pu 0.14035 0.12528 0.51547 1.00000
  Pu3 Pu 0.87472 0.85965 0.01547 1.00000
  Pu4 Pu 0.60917 0.62517 0.48429 1.00000
  U1 U 0.22143 0.40043 0.27139 1.00000
  U2 U 0.14949 0.82877 0.37166 1.00000
  U3 U 0.57804 0.30010 0.72835 1.00000
  U4 U 0.04946 0.47234 0.62811 1.00000
  U5 U 0.52766 0.95054 0.12811 1.00000
  U6 U 0.59957 0.77857 0.77139 1.00000
  U7 U 0.17123 0.85051 0.87166 1.00000
  U8 U 0.69990 0.42196 0.22835 1.00000
  Rh1 Rh 0.99960 0.25038 0.99984 1.00000
  Rh2 Rh 0.74962 0.00040 0.49984 1.00000
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