Navigation

HEAS Data Platform · Materials Science Database

PuU3

Alexandria ALEX

Alex-ID: agm005543499 · Space group: P2_1/m (#11)

Basic Information

Formula
PuU3
Alex-ID
agm005543499
Elements
2
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
168.10
ų
Cell a
5.2100
Å
Cell b
5.7627
Å
Cell c
7.0987
Å
α angle
127.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU3
Pu
2.00 · 25.0%
U
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
0.1363
eV/atom
Corrected total energy
-95.3022
eV
Raw total energy
-95.3022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
20.3190
Total magnetisation
4.5951
μB

Additional Information

Prototype ID

AB3_1764_spg12

Decomposition

U Pu

Computed at

2023-05-28 22:05:47.214773

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: agm005543499).

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 agm005543499
data_agm005543499
_cell_length_a     5.20999
_cell_length_b     5.76269
_cell_length_c     7.09870
_cell_angle_alpha  127.93389
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.09857
_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 0.25000 0.65930 0.31550 1.00000
  Pu2 Pu 0.75000 0.34070 0.68450 1.00000
  U1 U 0.75000 0.18983 0.06804 1.00000
  U2 U 0.75000 0.74026 0.62059 1.00000
  U3 U 0.75000 0.87725 0.24189 1.00000
  U4 U 0.25000 0.81017 0.93196 1.00000
  U5 U 0.25000 0.25974 0.37941 1.00000
  U6 U 0.25000 0.12275 0.75811 1.00000
Get direct link