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PuCd2(AgO3)2

Alexandria ALEX

Alex-ID: agm004580921 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuCd2(AgO3)2
Alex-ID
agm004580921
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.67
ų
Cell a
5.7460
Å
Cell b
5.7460
Å
Cell c
6.4840
Å
α angle
104.46
°
β angle
104.46
°
γ angle
116.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCd2(AgO3)2
Pu
1.00 · 9.1%
Cd
2.00 · 18.2%
Ag
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-1.5887
eV/atom
Corrected total energy
-69.1064
eV
Raw total energy
-64.8926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.6801
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

AB2C2D6_133_spg1

Decomposition

Ag2O PuCdO4 CdO

Computed at

2022-06-24 09:46:01.615215

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: agm004580921).

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 agm004580921
data_agm004580921
_cell_length_a     5.74603
_cell_length_b     5.74603
_cell_length_c     6.48398
_cell_angle_alpha  104.45872
_cell_angle_beta   104.45872
_cell_angle_gamma  116.49130
_cell_volume       168.66637
_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
  Cd1 Cd 0.34000 0.66000 0.50000 1.00000
  Cd2 Cd 0.66000 0.34000 0.50000 1.00000
  Ag1 Ag 0.81160 0.18840 0.00000 1.00000
  Ag2 Ag 0.18840 0.81160 0.00000 1.00000
  O1 O 0.81706 0.81706 0.71802 1.00000
  O2 O 0.10017 0.40724 0.69757 1.00000
  O3 O 0.18294 0.18294 0.28198 1.00000
  O4 O 0.40724 0.10017 0.69757 1.00000
  O5 O 0.89983 0.59276 0.30243 1.00000
  O6 O 0.59276 0.89983 0.30243 1.00000
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