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PuHf4Zr5

Alexandria ALEX

Alex-ID: agm006124262 · Space group: Cm (#8)

Basic Information

Formula
PuHf4Zr5
Alex-ID
agm006124262
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
229.20
ų
Cell a
6.2845
Å
Cell b
7.9742
Å
Cell c
8.4335
Å
α angle
61.81
°
β angle
68.16
°
γ angle
37.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHf4Zr5
Pu
1.00 · 10.0%
Hf
4.00 · 40.0%
Zr
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
0.0558
eV/atom
Corrected total energy
-96.3284
eV
Raw total energy
-96.3284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.9293
Total magnetisation
5.5958
μB

Additional Information

Prototype ID

AB4C5_216_spg12

Decomposition

HfZr2 Pu Hf

Computed at

2023-10-19 17:57:42

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: agm006124262).

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 agm006124262
data_agm006124262
_cell_length_a     6.28450
_cell_length_b     7.97420
_cell_length_c     8.43351
_cell_angle_alpha  61.81087
_cell_angle_beta   68.16090
_cell_angle_gamma  37.97363
_cell_volume       229.20388
_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 0.90030 0.00066 0.99982 1.00000
  Hf1 Hf 0.89921 0.60046 0.79757 1.00000
  Hf2 Hf 0.64682 0.19514 0.60929 1.00000
  Hf3 Hf 0.39885 0.79863 0.40244 1.00000
  Hf4 Hf 0.14732 0.40439 0.19108 1.00000
  Zr1 Zr 0.39607 0.59898 0.80283 1.00000
  Zr2 Zr 0.14970 0.19706 0.60682 1.00000
  Zr3 Zr 0.89892 0.80138 0.39783 1.00000
  Zr4 Zr 0.65039 0.40306 0.19368 1.00000
  Zr5 Zr 0.40212 0.00024 0.99863 1.00000
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