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PuAg3(HgO3)2

Alexandria ALEX

Alex-ID: agm004624345 · Space group: C2/m (#12)

Basic Information

Formula
PuAg3(HgO3)2
Alex-ID
agm004624345
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.38
ų
Cell a
7.4855
Å
Cell b
7.4855
Å
Cell c
5.1860
Å
α angle
95.09
°
β angle
95.09
°
γ angle
138.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAg3(HgO3)2
Pu
1.00 · 8.3%
Ag
3.00 · 25.0%
Hg
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-1.1811
eV/atom
Corrected total energy
-67.5296
eV
Raw total energy
-63.3159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.7083
Total magnetisation
0.9543
μB

Additional Information

Prototype ID

AB2C3D6_313_spg12

Decomposition

Ag2HgO2 PuO3 Ag HgO

Computed at

2022-06-28 09:33:30.314664

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: agm004624345).

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 agm004624345
data_agm004624345
_cell_length_a     7.48554
_cell_length_b     7.48554
_cell_length_c     5.18595
_cell_angle_alpha  95.09046
_cell_angle_beta   95.09046
_cell_angle_gamma  138.25547
_cell_volume       187.37974
_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
  Ag1 Ag 0.18782 0.81218 0.50000 1.00000
  Ag2 Ag 0.81218 0.18782 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.30314 0.69686 0.00000 1.00000
  Hg2 Hg 0.69686 0.30314 0.00000 1.00000
  O1 O 0.87847 0.65420 0.76468 1.00000
  O2 O 0.78403 0.78403 0.22815 1.00000
  O3 O 0.12153 0.34580 0.23532 1.00000
  O4 O 0.65420 0.87847 0.76468 1.00000
  O5 O 0.21597 0.21597 0.77185 1.00000
  O6 O 0.34580 0.12153 0.23532 1.00000
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