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Pu(Hf2H)4

Alexandria ALEX

Alex-ID: agm097486558 · Space group: P1 (#1)

Basic Information

Formula
Pu(Hf2H)4
Alex-ID
agm097486558
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.81
ų
Cell a
3.1746
Å
Cell b
8.6992
Å
Cell c
8.9101
Å
α angle
117.92
°
β angle
90.46
°
γ angle
83.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Hf2H)4
Pu
1.00 · 7.7%
Hf
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.1498
eV/atom
Corrected total energy
-108.8654
eV
Raw total energy
-108.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.1578
Total magnetisation
5.0686
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

HfH Pu Hf

Computed at

2025-06-15 15:36:12

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: agm097486558).

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 agm097486558
data_agm097486558
_cell_length_a     3.17456
_cell_length_b     8.69922
_cell_length_c     8.91013
_cell_angle_alpha  117.92436
_cell_angle_beta   90.46154
_cell_angle_gamma  83.64099
_cell_volume       215.80728
_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 0.58651 0.01926 0.04649 1.00000
  Hf1 Hf 0.06425 0.31285 0.38738 1.00000
  Hf2 Hf 0.15922 0.99358 0.68904 1.00000
  Hf3 Hf 0.40494 0.63109 0.34842 1.00000
  Hf4 Hf 0.18183 0.69167 0.03089 1.00000
  Hf5 Hf 0.95103 0.35378 0.03708 1.00000
  Hf6 Hf 0.53123 0.32649 0.70404 1.00000
  Hf7 Hf 0.67395 0.98591 0.36528 1.00000
  Hf8 Hf 0.75144 0.68224 0.70312 1.00000
  H1 H 0.06273 0.10019 0.93578 1.00000
  H2 H 0.20997 0.88839 0.43326 1.00000
  H3 H 0.00125 0.44802 0.86921 1.00000
  H4 H 0.92165 0.56653 0.44999 1.00000
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