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Pu2U3PaP6

Alexandria ALEX

Alex-ID: agm034149515 · Space group: C2/m (#12)

Basic Information

Formula
Pu2U3PaP6
Alex-ID
agm034149515
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.10
ų
Cell a
8.8788
Å
Cell b
8.8788
Å
Cell c
7.9530
Å
α angle
76.00
°
β angle
104.00
°
γ angle
154.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2U3PaP6
Pu
2.00 · 16.7%
U
3.00 · 25.0%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.0916
eV/atom
Corrected total energy
-117.5858
eV
Raw total energy
-117.5858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
33.2924
Total magnetisation
5.0362
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PuPaP2 PuU3P4

Computed at

2025-04-01 16:06:18

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: agm034149515).

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 agm034149515
data_agm034149515
_cell_length_a     8.87877
_cell_length_b     8.87877
_cell_length_c     7.95300
_cell_angle_alpha  75.99520
_cell_angle_beta   104.00480
_cell_angle_gamma  154.43452
_cell_volume       262.09512
_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 0.83374 0.16626 0.66724 1.00000
  Pu2 Pu 0.16626 0.83374 0.33276 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.83258 0.16742 0.16694 1.00000
  U3 U 0.16742 0.83258 0.83306 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33282 0.66718 0.92019 1.00000
  P2 P 0.66591 0.33409 0.58544 1.00000
  P3 P 0.66718 0.33282 0.07981 1.00000
  P4 P 0.99833 0.00167 0.25097 1.00000
  P5 P 0.00167 0.99833 0.74903 1.00000
  P6 P 0.33409 0.66591 0.41456 1.00000
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