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PuHfPa6

Alexandria ALEX

Alex-ID: agm005777747 · Space group: Amm2 (#38)

Basic Information

Formula
PuHfPa6
Alex-ID
agm005777747
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
195.10
ų
Cell a
3.1988
Å
Cell b
7.8102
Å
Cell c
7.8098
Å
α angle
89.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHfPa6
Pu
1.00 · 12.5%
Hf
1.00 · 12.5%
Pa
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
0.0548
eV/atom
Corrected total energy
-80.8389
eV
Raw total energy
-80.8389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
17.1178
Total magnetisation
4.7725
μB

Additional Information

Prototype ID

ABC6_145_spg123

Decomposition

Pu Hf Pa

Computed at

2023-07-24 21:55:54.591456

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: agm005777747).

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 agm005777747
data_agm005777747
_cell_length_a     3.19877
_cell_length_b     7.81022
_cell_length_c     7.80976
_cell_angle_alpha  89.27463
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.09638
_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 0.00000 0.84431 0.15569 1.00000
  Hf1 Hf 0.50000 0.58239 0.41761 1.00000
  Pa1 Pa 0.50000 0.66402 0.83294 1.00000
  Pa2 Pa 0.50000 0.16706 0.33598 1.00000
  Pa3 Pa 0.50000 0.08879 0.91121 1.00000
  Pa4 Pa 0.00000 0.90473 0.58038 1.00000
  Pa5 Pa 0.00000 0.41962 0.09527 1.00000
  Pa6 Pa 0.00000 0.32946 0.67054 1.00000
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