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Pu(AgO3)2

Alexandria ALEX

Alex-ID: agm005653670 · Space group: P-1 (#2)

Basic Information

Formula
Pu(AgO3)2
Alex-ID
agm005653670
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.51
ų
Cell a
3.9256
Å
Cell b
5.4193
Å
Cell c
7.8644
Å
α angle
102.54
°
β angle
86.14
°
γ angle
105.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AgO3)2
Pu
1.00 · 11.1%
Ag
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-1.4499
eV/atom
Corrected total energy
-62.8331
eV
Raw total energy
-58.6194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
0.7586
Total magnetisation
1.1187
μB

Additional Information

Prototype ID

AB2C6_958_spg12

Decomposition

PuAgO4 AgO AgO5

Computed at

2023-07-09 02:37:42.154637

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: agm005653670).

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 agm005653670
data_agm005653670
_cell_length_a     3.92560
_cell_length_b     5.41928
_cell_length_c     7.86441
_cell_angle_alpha  102.54399
_cell_angle_beta   86.13972
_cell_angle_gamma  105.30962
_cell_volume       157.50872
_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 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.81539 0.63475 0.88330 1.00000
  Ag2 Ag 0.18461 0.36525 0.11670 1.00000
  O1 O 0.30164 0.62067 0.94600 1.00000
  O2 O 0.69836 0.37933 0.05400 1.00000
  O3 O 0.07898 0.09629 0.28028 1.00000
  O4 O 0.71852 0.23400 0.56870 1.00000
  O5 O 0.92102 0.90372 0.71972 1.00000
  O6 O 0.28148 0.76599 0.43130 1.00000
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