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PuPO6

Alexandria ALEX

Alex-ID: agm005809377 · Space group: P1 (#1)

Basic Information

Formula
PuPO6
Alex-ID
agm005809377
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.79
ų
Cell a
5.3831
Å
Cell b
5.4723
Å
Cell c
5.6072
Å
α angle
103.38
°
β angle
60.66
°
γ angle
116.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPO6
Pu
1.00 · 12.5%
P
1.00 · 12.5%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.6536
eV/atom
Corrected total energy
-70.7196
eV
Raw total energy
-66.5059
eV

Electronic Structure

Indirect band gap
0.7292
eV
Direct band gap
0.7481
eV
DOS at Fermi level
-0.2267
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC6_888_spg1

Decomposition

Pu2(PO4)3 PuO6

Computed at

2023-07-25 02:53:28.469493

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: agm005809377).

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 agm005809377
data_agm005809377
_cell_length_a     5.38310
_cell_length_b     5.47226
_cell_length_c     5.60723
_cell_angle_alpha  103.38320
_cell_angle_beta   60.65574
_cell_angle_gamma  116.54468
_cell_volume       128.78858
_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 0.50613 0.51556 0.51660 1.00000
  P1 P 0.97925 0.86699 0.86284 1.00000
  O1 O 0.84071 0.80212 0.16313 1.00000
  O2 O 0.19731 0.71170 0.67640 1.00000
  O3 O 0.16090 0.17375 0.81526 1.00000
  O4 O 0.71052 0.76349 0.77522 1.00000
  O5 O 0.77884 0.35540 0.39495 1.00000
  O6 O 0.32634 0.31099 0.29559 1.00000
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