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Pu2Hf2Np3

Alexandria ALEX

Alex-ID: agm010051733 · Space group: P-1 (#2)

Basic Information

Formula
Pu2Hf2Np3
Alex-ID
agm010051733
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.50
ų
Cell a
2.9595
Å
Cell b
5.3459
Å
Cell c
8.6627
Å
α angle
88.31
°
β angle
79.97
°
γ angle
85.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hf2Np3
Pu
2.00 · 28.6%
Hf
2.00 · 28.6%
Np
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1976
eV/atom
Formation energy
0.1976
eV/atom
Corrected total energy
-86.0096
eV
Raw total energy
-86.0096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.3090
Total magnetisation
2.3770
μB

Additional Information

Prototype ID

A2B2C3_518_spg71

Decomposition

Pu Hf Np

Computed at

2024-03-26 02:18:25.275474

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: agm010051733).

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 agm010051733
data_agm010051733
_cell_length_a     2.95946
_cell_length_b     5.34587
_cell_length_c     8.66268
_cell_angle_alpha  88.30761
_cell_angle_beta   79.96870
_cell_angle_gamma  85.36850
_cell_volume       134.49863
_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 0.15566 0.28464 0.50173 1.00000
  Pu2 Pu 0.84434 0.71536 0.49827 1.00000
  Hf1 Hf 0.35601 0.49899 0.82885 1.00000
  Hf2 Hf 0.64399 0.50101 0.17115 1.00000
  Np1 Np 0.13365 0.99931 0.28188 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.86635 0.00069 0.71812 1.00000
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