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PuPa8

Alexandria ALEX

Alex-ID: agm003300441 · Space group: I4/mmm (#139)

Basic Information

Formula
PuPa8
Alex-ID
agm003300441
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
224.29
ų
Cell a
4.6587
Å
Cell b
7.3192
Å
Cell c
7.3192
Å
α angle
84.19
°
β angle
71.44
°
γ angle
71.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPa8
Pu
1.00 · 11.1%
Pa
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-90.1523
eV
Raw total energy
-90.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.5921
Total magnetisation
3.7456
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Pa Pu

Computed at

2022-01-17 22:46:50.919679

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: agm003300441).

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 agm003300441
data_agm003300441
_cell_length_a     4.65870
_cell_length_b     7.31919
_cell_length_c     7.31919
_cell_angle_alpha  84.18686
_cell_angle_beta   71.44274
_cell_angle_gamma  71.44274
_cell_volume       224.29196
_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 0.00000 0.00000 1.00000
  Pa1 Pa 0.66625 1.00000 0.66750 1.00000
  Pa2 Pa 0.33375 0.00000 0.33250 1.00000
  Pa3 Pa 0.33299 0.66701 0.66701 1.00000
  Pa4 Pa 0.66625 0.66750 1.00000 1.00000
  Pa5 Pa 0.00000 0.66701 0.33299 1.00000
  Pa6 Pa 0.33375 0.33250 0.00000 1.00000
  Pa7 Pa 0.66701 0.33299 0.33299 1.00000
  Pa8 Pa 1.00000 0.33299 0.66701 1.00000
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