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PuHf2

Alexandria ALEX

Alex-ID: agm005541969 · Space group: C2/m (#12)

Basic Information

Formula
PuHf2
Alex-ID
agm005541969
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.75
ų
Cell a
3.1599
Å
Cell b
7.6809
Å
Cell c
6.1108
Å
α angle
103.92
°
β angle
104.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHf2
Pu
2.00 · 33.3%
Hf
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
0.1118
eV/atom
Corrected total energy
-67.8070
eV
Raw total energy
-67.8070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.9139
Total magnetisation
10.4124
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Hf Pu

Computed at

2023-05-28 11:44:41.265755

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: agm005541969).

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 agm005541969
data_agm005541969
_cell_length_a     3.15991
_cell_length_b     7.68085
_cell_length_c     6.11082
_cell_angle_alpha  103.92474
_cell_angle_beta   104.98408
_cell_angle_gamma  89.99999
_cell_volume       138.75470
_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 0.33152 0.66087 0.66304 1.00000
  Pu2 Pu 0.39070 0.28358 0.78140 1.00000
  Hf1 Hf 0.99813 0.98690 0.99627 1.00000
  Hf2 Hf 0.65463 0.32206 0.30927 1.00000
  Hf3 Hf 0.06759 0.62239 0.13518 1.00000
  Hf4 Hf 0.72409 0.95754 0.44818 1.00000
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