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PuHfZr4

Alexandria ALEX

Alex-ID: agm005753675 · Space group: Cmmm (#65)

Basic Information

Formula
PuHfZr4
Alex-ID
agm005753675
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
277.83
ų
Cell a
4.5527
Å
Cell b
13.3737
Å
Cell c
8.4079
Å
α angle
142.66
°
β angle
105.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHfZr4
Pu
2.00 · 16.7%
Hf
2.00 · 16.7%
Zr
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
0.0512
eV/atom
Corrected total energy
-116.3415
eV
Raw total energy
-116.3415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
18.5096
Total magnetisation
10.8047
μB

Additional Information

Prototype ID

ABC4_1151_spg65

Decomposition

HfZr2 Pu Zr

Computed at

2023-07-31 17:34:30.873287

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: agm005753675).

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 agm005753675
data_agm005753675
_cell_length_a     4.55275
_cell_length_b     13.37365
_cell_length_c     8.40787
_cell_angle_alpha  142.66350
_cell_angle_beta   105.70850
_cell_angle_gamma  90.00000
_cell_volume       277.82891
_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 0.24999 0.25000 1.00000 1.00000
  Pu2 Pu 0.75001 0.75000 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.99987 0.83383 0.49977 1.00000
  Zr2 Zr 0.49990 0.33383 0.49977 1.00000
  Zr3 Zr 0.75006 0.08682 0.00012 1.00000
  Zr4 Zr 0.25006 0.58682 0.00012 1.00000
  Zr5 Zr 0.24994 0.91318 0.99988 1.00000
  Zr6 Zr 0.74994 0.41318 0.99988 1.00000
  Zr7 Zr 0.00013 0.16617 0.50023 1.00000
  Zr8 Zr 0.50010 0.66617 0.50023 1.00000
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