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PuPa14Al

Alexandria ALEX

Alex-ID: agm005804974 · Space group: Amm2 (#38)

Basic Information

Formula
PuPa14Al
Alex-ID
agm005804974
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
387.37
ų
Cell a
6.3689
Å
Cell b
6.3689
Å
Cell c
10.9834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPa14Al
Pu
1.00 · 6.3%
Pa
14.00 · 87.5%
Al
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-150.8986
eV
Raw total energy
-150.8986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
32.8893
Total magnetisation
5.9675
μB

Additional Information

Prototype ID

ABC14_11_spg38

Decomposition

Pa7Al Pu Pa

Computed at

2023-07-18 15:25:15.487937

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: agm005804974).

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 agm005804974
data_agm005804974
_cell_length_a     6.36894
_cell_length_b     6.36894
_cell_length_c     10.98337
_cell_angle_alpha  89.99998
_cell_angle_beta   89.99998
_cell_angle_gamma  60.39662
_cell_volume       387.36679
_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 0.36611 0.63389 0.00000 1.00000
  Pa1 Pa 0.37478 0.62522 0.50000 1.00000
  Pa2 Pa 0.87409 0.12591 0.50000 1.00000
  Pa3 Pa 0.89548 0.62258 1.00000 1.00000
  Pa4 Pa 0.87630 0.62380 0.50000 1.00000
  Pa5 Pa 0.37742 0.10452 0.00000 1.00000
  Pa6 Pa 0.37620 0.12370 0.50000 1.00000
  Pa7 Pa 0.62516 0.87309 0.75290 1.00000
  Pa8 Pa 0.62516 0.87309 0.24710 1.00000
  Pa9 Pa 0.12691 0.37484 0.75290 1.00000
  Pa10 Pa 0.12691 0.37484 0.24710 1.00000
  Pa11 Pa 0.11779 0.88221 0.75345 1.00000
  Pa12 Pa 0.11779 0.88221 0.24655 1.00000
  Pa13 Pa 0.62547 0.37453 0.75465 1.00000
  Pa14 Pa 0.62547 0.37453 0.24535 1.00000
  Al1 Al 0.86896 0.13104 0.00000 1.00000
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