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Pu5(HfCr)2

Alexandria ALEX

Alex-ID: agm009677232 · Space group: C2/m (#12)

Basic Information

Formula
Pu5(HfCr)2
Alex-ID
agm009677232
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.30
ų
Cell a
8.6665
Å
Cell b
8.6665
Å
Cell c
7.7466
Å
α angle
46.70
°
β angle
46.70
°
γ angle
25.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(HfCr)2
Pu
5.00 · 55.6%
Hf
2.00 · 22.2%
Cr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3028
eV/atom
Formation energy
0.2625
eV/atom
Corrected total energy
-108.4507
eV
Raw total energy
-108.4507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.9773
Total magnetisation
12.8498
μB

Additional Information

Prototype ID

A2B2C5_293_spg12

Decomposition

HfCr2 Pu Hf

Computed at

2024-03-25 01:58:47.230710

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: agm009677232).

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 agm009677232
data_agm009677232
_cell_length_a     8.66651
_cell_length_b     8.66651
_cell_length_c     7.74657
_cell_angle_alpha  46.69690
_cell_angle_beta   46.69690
_cell_angle_gamma  25.53414
_cell_volume       178.30444
_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 0.63512 0.63512 0.74449 1.00000
  Pu2 Pu 0.36488 0.36488 0.25551 1.00000
  Pu3 Pu 0.80564 0.80564 0.04250 1.00000
  Pu4 Pu 0.19436 0.19436 0.95750 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.90109 0.90109 0.52431 1.00000
  Hf2 Hf 0.09891 0.09891 0.47569 1.00000
  Cr1 Cr 0.55795 0.55795 0.23953 1.00000
  Cr2 Cr 0.44205 0.44205 0.76047 1.00000
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