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Pu2Ag5O12

Alexandria ALEX

Alex-ID: agm005652312 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Ag5O12
Alex-ID
agm005652312
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.66
ų
Cell a
6.4446
Å
Cell b
6.4446
Å
Cell c
9.0334
Å
α angle
72.40
°
β angle
72.40
°
γ angle
61.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ag5O12
Pu
2.00 · 10.5%
Ag
5.00 · 26.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-1.3929
eV/atom
Corrected total energy
-128.8828
eV
Raw total energy
-120.4553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
14.9514
Total magnetisation
-1.8815
μB

Additional Information

Prototype ID

A2B5C12_164_spg12

Decomposition

PuAgO4 AgO AgO5

Computed at

2023-06-28 20:49:49.488915

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: agm005652312).

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 agm005652312
data_agm005652312
_cell_length_a     6.44462
_cell_length_b     6.44462
_cell_length_c     9.03344
_cell_angle_alpha  72.40109
_cell_angle_beta   72.40109
_cell_angle_gamma  61.87906
_cell_volume       309.65683
_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 0.75182 0.24818 0.00000 1.00000
  Pu2 Pu 0.24818 0.75182 0.00000 1.00000
  Ag1 Ag 0.28355 0.28355 0.45858 1.00000
  Ag2 Ag 0.32804 0.32804 0.74729 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.67196 0.67196 0.25271 1.00000
  Ag5 Ag 0.71645 0.71645 0.54142 1.00000
  O1 O 0.97599 0.97599 0.87301 1.00000
  O2 O 0.07525 0.57790 0.11728 1.00000
  O3 O 0.57790 0.07525 0.11728 1.00000
  O4 O 0.08095 0.62858 0.54421 1.00000
  O5 O 0.62858 0.08095 0.54421 1.00000
  O6 O 0.52400 0.52400 0.13290 1.00000
  O7 O 0.47600 0.47600 0.86710 1.00000
  O8 O 0.91905 0.37142 0.45579 1.00000
  O9 O 0.37142 0.91905 0.45579 1.00000
  O10 O 0.92475 0.42210 0.88272 1.00000
  O11 O 0.42210 0.92475 0.88272 1.00000
  O12 O 0.02401 0.02401 0.12699 1.00000
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