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Pu2Hf4Zr5

Alexandria ALEX

Alex-ID: agm005677569 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Hf4Zr5
Alex-ID
agm005677569
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.01
ų
Cell a
3.0868
Å
Cell b
7.7409
Å
Cell c
10.9299
Å
α angle
93.68
°
β angle
98.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hf4Zr5
Pu
2.00 · 18.2%
Hf
4.00 · 36.4%
Zr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1768
eV/atom
Formation energy
0.1630
eV/atom
Corrected total energy
-109.4258
eV
Raw total energy
-109.4258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.5955
Total magnetisation
10.4557
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

HfZr2 Pu Hf

Computed at

2023-06-22 21:25:24.798405

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: agm005677569).

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 agm005677569
data_agm005677569
_cell_length_a     3.08680
_cell_length_b     7.74095
_cell_length_c     10.92992
_cell_angle_alpha  93.68324
_cell_angle_beta   98.11567
_cell_angle_gamma  90.00107
_cell_volume       258.00750
_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 0.41460 0.29657 0.82919 1.00000
  Pu2 Pu 0.58540 0.70343 0.17081 1.00000
  Hf1 Hf 0.27383 0.17058 0.54764 1.00000
  Hf2 Hf 0.95408 0.64729 0.90815 1.00000
  Hf3 Hf 0.72617 0.82942 0.45236 1.00000
  Hf4 Hf 0.04592 0.35271 0.09185 1.00000
  Zr1 Zr 0.81436 0.52784 0.62872 1.00000
  Zr2 Zr 0.18564 0.47216 0.37128 1.00000
  Zr3 Zr 0.86636 0.94724 0.73273 1.00000
  Zr4 Zr 0.50000 0.00000 0.00000 1.00000
  Zr5 Zr 0.13364 0.05276 0.26727 1.00000
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