Navigation

HEAS Data Platform · Materials Science Database

Pr5Pu

Alexandria ALEX

Alex-ID: agm017290937 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Pu
Alex-ID
agm017290937
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.85
ų
Cell a
5.1622
Å
Cell b
9.6952
Å
Cell c
9.7281
Å
α angle
106.86
°
β angle
105.42
°
γ angle
105.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Pu
Pr
10.00 · 83.3%
Pu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
0.0972
eV/atom
Corrected total energy
-75.3366
eV
Raw total energy
-75.3366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
29.8440
Total magnetisation
-13.2012
μB

Additional Information

Prototype ID

AB5_1818_spg12

Decomposition

Pu Pr

Computed at

2025-04-14 06:41:49

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: agm017290937).

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 agm017290937
data_agm017290937
_cell_length_a     5.16216
_cell_length_b     9.69516
_cell_length_c     9.72806
_cell_angle_alpha  106.86165
_cell_angle_beta   105.41708
_cell_angle_gamma  105.45862
_cell_volume       416.84707
_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 0.38004 0.29778 0.46245 1.00000
  Pr2 Pr 0.61996 0.70222 0.53755 1.00000
  Pr3 Pr 0.62860 0.04762 0.20954 1.00000
  Pr4 Pr 0.37140 0.95238 0.79046 1.00000
  Pr5 Pr 0.37215 0.62163 0.12261 1.00000
  Pr6 Pr 0.62785 0.37837 0.87739 1.00000
  Pr7 Pr 0.13179 0.21402 0.04959 1.00000
  Pr8 Pr 0.86821 0.78598 0.95041 1.00000
  Pr9 Pr 0.87934 0.13007 0.62878 1.00000
  Pr10 Pr 0.12066 0.86993 0.37122 1.00000
  Pu1 Pu 0.87868 0.46018 0.29727 1.00000
  Pu2 Pu 0.12132 0.53982 0.70273 1.00000
Get direct link