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Pu(PaRh)2

Alexandria ALEX

Alex-ID: agm005961897 · Space group: C2/m (#12)

Basic Information

Formula
Pu(PaRh)2
Alex-ID
agm005961897
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.15
ų
Cell a
3.4667
Å
Cell b
5.8946
Å
Cell c
11.1311
Å
α angle
104.31
°
β angle
81.04
°
γ angle
72.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(PaRh)2
Pu
2.00 · 20.0%
Pa
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.5126
eV/atom
Corrected total energy
-101.1903
eV
Raw total energy
-101.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
13.3973
Total magnetisation
10.6457
μB

Additional Information

Prototype ID

AB2C2_1514_spg12

Decomposition

PaRh Pu

Computed at

2023-08-04 10:06:59.785218

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: agm005961897).

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 agm005961897
data_agm005961897
_cell_length_a     3.46673
_cell_length_b     5.89456
_cell_length_c     11.13111
_cell_angle_alpha  104.30997
_cell_angle_beta   81.04129
_cell_angle_gamma  72.89870
_cell_volume       204.15347
_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 0.50155 0.25703 0.73987 1.00000
  Pu2 Pu 0.49845 0.74297 0.26013 1.00000
  Pa1 Pa 0.09734 0.26815 0.53716 1.00000
  Pa2 Pa 0.72123 0.67932 0.87821 1.00000
  Pa3 Pa 0.90266 0.73185 0.46284 1.00000
  Pa4 Pa 0.27877 0.32068 0.12179 1.00000
  Rh1 Rh 0.71647 0.23032 0.33674 1.00000
  Rh2 Rh 0.96963 0.14261 0.91812 1.00000
  Rh3 Rh 0.28353 0.76968 0.66326 1.00000
  Rh4 Rh 0.03037 0.85739 0.08188 1.00000
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