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Pr2Pu5Cr2

Alexandria ALEX

Alex-ID: agm010050071 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Pu5Cr2
Alex-ID
agm010050071
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.52
ų
Cell a
7.1064
Å
Cell b
7.1064
Å
Cell c
7.7194
Å
α angle
66.97
°
β angle
66.97
°
γ angle
36.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Pu5Cr2
Pr
2.00 · 22.2%
Pu
5.00 · 55.6%
Cr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3320
eV/atom
Formation energy
0.3320
eV/atom
Corrected total energy
-97.4859
eV
Raw total energy
-97.4859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.7410
Total magnetisation
9.1421
μB

Additional Information

Prototype ID

A2B2C5_366_spg12

Decomposition

Pr Pu Cr

Computed at

2024-03-25 03:25:56.238892

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: agm010050071).

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 agm010050071
data_agm010050071
_cell_length_a     7.10644
_cell_length_b     7.10644
_cell_length_c     7.71936
_cell_angle_alpha  66.96576
_cell_angle_beta   66.96576
_cell_angle_gamma  36.75372
_cell_volume       212.52024
_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 0.63024 0.63024 0.13272 1.00000
  Pr2 Pr 0.36976 0.36976 0.86728 1.00000
  Pu1 Pu 0.35308 0.35308 0.40953 1.00000
  Pu2 Pu 0.64692 0.64692 0.59047 1.00000
  Pu3 Pu 0.10481 0.10481 0.78575 1.00000
  Pu4 Pu 0.89519 0.89519 0.21425 1.00000
  Pu5 Pu 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.21603 0.21603 0.33061 1.00000
  Cr2 Cr 0.78397 0.78397 0.66939 1.00000
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