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Pu5(HfNp)2

Alexandria ALEX

Alex-ID: agm009755802 · Space group: C2/m (#12)

Basic Information

Formula
Pu5(HfNp)2
Alex-ID
agm009755802
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.98
ų
Cell a
3.4567
Å
Cell b
3.4567
Å
Cell c
15.4362
Å
α angle
90.59
°
β angle
90.59
°
γ angle
77.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(HfNp)2
Pu
5.00 · 55.6%
Hf
2.00 · 22.2%
Np
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2189
eV/atom
Formation energy
0.2189
eV/atom
Corrected total energy
-115.4783
eV
Raw total energy
-115.4783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
18.4553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1716_spg12

Decomposition

Pu Hf Np

Computed at

2024-03-26 06:08:32.179206

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: agm009755802).

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 agm009755802
data_agm009755802
_cell_length_a     3.45672
_cell_length_b     3.45672
_cell_length_c     15.43624
_cell_angle_alpha  90.59174
_cell_angle_beta   90.59174
_cell_angle_gamma  77.39043
_cell_volume       179.98192
_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 0.23020 0.23020 0.71233 1.00000
  Pu2 Pu 0.76980 0.76980 0.28767 1.00000
  Pu3 Pu 0.82583 0.82583 0.76564 1.00000
  Pu4 Pu 0.17417 0.17417 0.23436 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.24156 0.24156 0.43588 1.00000
  Hf2 Hf 0.75844 0.75844 0.56412 1.00000
  Np1 Np 0.36271 0.36271 0.09268 1.00000
  Np2 Np 0.63729 0.63729 0.90732 1.00000
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