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Pu(HfZr)2

Alexandria ALEX

Alex-ID: agm005849652 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu(HfZr)2
Alex-ID
agm005849652
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
230.66
ų
Cell a
5.5650
Å
Cell b
3.1768
Å
Cell c
13.2074
Å
α angle
89.96
°
β angle
81.06
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(HfZr)2
Pu
2.00 · 20.0%
Hf
4.00 · 40.0%
Zr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
0.0773
eV/atom
Corrected total energy
-101.8968
eV
Raw total energy
-101.8968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.9320
Total magnetisation
11.0336
μB

Additional Information

Prototype ID

AB2C2_3091_spg11

Decomposition

HfZr2 Pu Hf

Computed at

2023-08-04 15:56:59.731486

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: agm005849652).

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 agm005849652
data_agm005849652
_cell_length_a     5.56499
_cell_length_b     3.17683
_cell_length_c     13.20740
_cell_angle_alpha  89.96017
_cell_angle_beta   81.06028
_cell_angle_gamma  90.03902
_cell_volume       230.65797
_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 0.47920 0.62489 0.94794 1.00000
  Pu2 Pu 0.77080 0.12511 0.55206 1.00000
  Hf1 Hf 0.87943 0.62450 0.75419 1.00000
  Hf2 Hf 0.07150 0.62463 0.15339 1.00000
  Hf3 Hf 0.37057 0.12550 0.74581 1.00000
  Hf4 Hf 0.17850 0.12537 0.34661 1.00000
  Zr1 Zr 0.98456 0.12377 0.95067 1.00000
  Zr2 Zr 0.67487 0.62542 0.35094 1.00000
  Zr3 Zr 0.26544 0.62623 0.54933 1.00000
  Zr4 Zr 0.57513 0.12458 0.14906 1.00000
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