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HEAS Data Platform · Materials Science Database

PuU3Nb

Alexandria ALEX

Alex-ID: agm015605477 · Space group: P-1 (#2)

Basic Information

Formula
PuU3Nb
Alex-ID
agm015605477
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
197.59
ų
Cell a
5.3749
Å
Cell b
5.7784
Å
Cell c
6.5795
Å
α angle
100.44
°
β angle
98.44
°
γ angle
94.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU3Nb
Pu
2.00 · 20.0%
U
6.00 · 60.0%
Nb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1033
eV/atom
Formation energy
0.1033
eV/atom
Corrected total energy
-115.4991
eV
Raw total energy
-115.4991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
21.5248
Total magnetisation
2.5629
μB

Additional Information

Prototype ID

ABC3_295_spg12

Decomposition

Pu U Nb

Computed at

2024-09-30 15:59:38.636709

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: agm015605477).

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 agm015605477
data_agm015605477
_cell_length_a     5.37486
_cell_length_b     5.77842
_cell_length_c     6.57946
_cell_angle_alpha  100.43625
_cell_angle_beta   98.44208
_cell_angle_gamma  94.57953
_cell_volume       197.59462
_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 0.79838 0.33862 0.66725 1.00000
  Pu2 Pu 0.20162 0.66138 0.33275 1.00000
  U1 U 0.92868 0.78442 0.04122 1.00000
  U2 U 0.42840 0.07901 0.72846 1.00000
  U3 U 0.85834 0.74652 0.56607 1.00000
  U4 U 0.14166 0.25348 0.43393 1.00000
  U5 U 0.57160 0.92099 0.27154 1.00000
  U6 U 0.07132 0.21558 0.95878 1.00000
  Nb1 Nb 0.62119 0.37629 0.16387 1.00000
  Nb2 Nb 0.37881 0.62371 0.83613 1.00000
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