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PuHf2B

Alexandria ALEX

Alex-ID: agm002000519 · Space group: R-3m (#166)

Basic Information

Formula
PuHf2B
Alex-ID
agm002000519
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
86.90
ų
Cell a
3.3354
Å
Cell b
3.3354
Å
Cell c
9.2225
Å
α angle
79.58
°
β angle
79.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHf2B
B
1.00 · 25.0%
Hf
2.00 · 50.0%
Pu
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4337
eV/atom
Formation energy
0.0498
eV/atom
Corrected total energy
-40.7169
eV
Raw total energy
-40.7169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0393
Total magnetisation
6.1273
μB

Additional Information

Prototype ID

ABC2_83_spg166

Decomposition

HfB2 Pu Hf

Computed at

2022-05-10 04:06:22

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: agm002000519).

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 agm002000519
data_agm002000519
_cell_length_a     3.33539
_cell_length_b     3.33539
_cell_length_c     9.22255
_cell_angle_alpha  79.58200
_cell_angle_beta   79.58200
_cell_angle_gamma  60.00000
_cell_volume       86.89507
_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
  B1 B 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.11881 0.11881 0.64358 1.00000
  Hf2 Hf 0.88119 0.88119 0.35642 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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