Navigation

HEAS Data Platform · Materials Science Database

Pu(AgO2)3

Alexandria ALEX

Alex-ID: agm005992276 · Space group: R-3 (#148)

Basic Information

Formula
Pu(AgO2)3
Alex-ID
agm005992276
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
298.75
ų
Cell a
6.6884
Å
Cell b
6.6884
Å
Cell c
6.6884
Å
α angle
91.81
°
β angle
91.81
°
γ angle
91.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AgO2)3
Pu
2.00 · 10.0%
Ag
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-1.3967
eV/atom
Corrected total energy
-133.2034
eV
Raw total energy
-124.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
13.2566
Total magnetisation
-1.7008
μB

Additional Information

Prototype ID

AB3C6_451_spg167

Decomposition

PuAgO4 AgO

Computed at

2023-10-12 08:32:29

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: agm005992276).

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 agm005992276
data_agm005992276
_cell_length_a     6.68841
_cell_length_b     6.68842
_cell_length_c     6.68841
_cell_angle_alpha  91.81423
_cell_angle_beta   91.81423
_cell_angle_gamma  91.81416
_cell_volume       298.74548
_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 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.46876 0.93583 0.73646 1.00000
  Ag2 Ag 0.93583 0.73647 0.46876 1.00000
  Ag3 Ag 0.26353 0.53124 0.06417 1.00000
  Ag4 Ag 0.73647 0.46876 0.93583 1.00000
  Ag5 Ag 0.06417 0.26353 0.53124 1.00000
  Ag6 Ag 0.53124 0.06417 0.26354 1.00000
  O1 O 0.29488 0.04881 0.97811 1.00000
  O2 O 0.95119 0.02189 0.70512 1.00000
  O3 O 0.58586 0.79401 0.45375 1.00000
  O4 O 0.02189 0.70512 0.95119 1.00000
  O5 O 0.45375 0.58586 0.79401 1.00000
  O6 O 0.20599 0.54625 0.41414 1.00000
  O7 O 0.79401 0.45375 0.58586 1.00000
  O8 O 0.54625 0.41414 0.20599 1.00000
  O9 O 0.97811 0.29488 0.04881 1.00000
  O10 O 0.41414 0.20599 0.54625 1.00000
  O11 O 0.04881 0.97811 0.29488 1.00000
  O12 O 0.70512 0.95119 0.02189 1.00000
Get direct link