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PuAg(HO3)2

Alexandria ALEX

Alex-ID: agm004975652 · Space group: C2/c (#15)

Basic Information

Formula
PuAg(HO3)2
Alex-ID
agm004975652
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
247.76
ų
Cell a
6.0238
Å
Cell b
8.0889
Å
Cell c
8.0889
Å
α angle
59.67
°
β angle
53.53
°
γ angle
53.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAg(HO3)2
Pu
2.00 · 10.0%
Ag
2.00 · 10.0%
H
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2585
eV/atom
Formation energy
-1.5082
eV/atom
Corrected total energy
-136.9869
eV
Raw total energy
-128.5594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
8.4168
Total magnetisation
-0.8483
μB

Additional Information

Prototype ID

ABC2D6_1005_spg15

Decomposition

PuAgO4 PuO3 AgO5 H2O

Computed at

2022-07-23 13:44:29.612410

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: agm004975652).

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 agm004975652
data_agm004975652
_cell_length_a     6.02380
_cell_length_b     8.08894
_cell_length_c     8.08894
_cell_angle_alpha  59.67289
_cell_angle_beta   53.52622
_cell_angle_gamma  53.52622
_cell_volume       247.76262
_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 0.25000 0.30767 0.69233 1.00000
  Pu2 Pu 0.75000 0.69233 0.30767 1.00000
  Ag1 Ag 0.25000 0.87555 0.12445 1.00000
  Ag2 Ag 0.75000 0.12445 0.87555 1.00000
  H1 H 0.29954 0.56704 0.80485 1.00000
  H2 H 0.20046 0.19515 0.43296 1.00000
  H3 H 0.70046 0.43296 0.19515 1.00000
  H4 H 0.79954 0.80485 0.56704 1.00000
  O1 O 0.19579 0.02683 0.80396 1.00000
  O2 O 0.30421 0.19604 0.97317 1.00000
  O3 O 0.80421 0.97317 0.19604 1.00000
  O4 O 0.69579 0.80396 0.02683 1.00000
  O5 O 0.35719 0.85956 0.44577 1.00000
  O6 O 0.14281 0.55423 0.14044 1.00000
  O7 O 0.64281 0.14044 0.55423 1.00000
  O8 O 0.85719 0.44577 0.85956 1.00000
  O9 O 0.94220 0.69195 0.49022 1.00000
  O10 O 0.55780 0.50978 0.30805 1.00000
  O11 O 0.05780 0.30805 0.50978 1.00000
  O12 O 0.44220 0.49022 0.69195 1.00000
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