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Pu(Hf2P)4

Alexandria ALEX

Alex-ID: agm097363092 · Space group: Pm (#6)

Basic Information

Formula
Pu(Hf2P)4
Alex-ID
agm097363092
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
249.68
ų
Cell a
3.4607
Å
Cell b
9.0676
Å
Cell c
9.6135
Å
α angle
124.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Hf2P)4
Pu
1.00 · 7.7%
Hf
8.00 · 61.5%
P
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.7967
eV/atom
Corrected total energy
-125.9560
eV
Raw total energy
-125.9560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.7042
Total magnetisation
5.8357
μB

Additional Information

Prototype ID

AB4C8_786_spg8

Decomposition

Hf2P Pu

Computed at

2025-06-18 03:19:33

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: agm097363092).

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 agm097363092
data_agm097363092
_cell_length_a     3.46071
_cell_length_b     9.06761
_cell_length_c     9.61348
_cell_angle_alpha  124.14154
_cell_angle_beta   90.00091
_cell_angle_gamma  89.99954
_cell_volume       249.68166
_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 0.80769 0.05054 0.05028 1.00000
  Hf1 Hf 0.30768 0.01180 0.33809 1.00000
  Hf2 Hf 0.80770 0.33287 0.95247 1.00000
  Hf3 Hf 0.80770 0.75318 0.38130 1.00000
  Hf4 Hf 0.80767 0.62863 0.60246 1.00000
  Hf5 Hf 0.30767 0.40181 0.28223 1.00000
  Hf6 Hf 0.30768 0.38574 0.68399 1.00000
  Hf7 Hf 0.80769 0.70217 0.00172 1.00000
  Hf8 Hf 0.30770 0.98201 0.71362 1.00000
  P1 P 0.30769 0.75744 0.83263 1.00000
  P2 P 0.80772 0.11662 0.60337 1.00000
  P3 P 0.30771 0.59741 0.14016 1.00000
  P4 P 0.80770 0.27978 0.41766 1.00000
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