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PuHg2O7

Alexandria ALEX

Alex-ID: agm005843751 · Space group: C2/c (#15)

Basic Information

Formula
PuHg2O7
Alex-ID
agm005843751
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
363.75
ų
Cell a
7.7409
Å
Cell b
6.4487
Å
Cell c
9.9150
Å
α angle
78.89
°
β angle
67.05
°
γ angle
53.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHg2O7
Pu
2.00 · 10.0%
Hg
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2888
eV/atom
Formation energy
-1.2804
eV/atom
Corrected total energy
-125.1301
eV
Raw total energy
-115.2980
eV

Electronic Structure

Indirect band gap
0.1944
eV
Direct band gap
0.1944
eV
DOS at Fermi level
3.2425
Total magnetisation
4.0256
μB

Additional Information

Prototype ID

AB2C7_453_spg15

Decomposition

PuO3 HgO5 HgO

Computed at

2023-07-27 14:08:58.387027

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: agm005843751).

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 agm005843751
data_agm005843751
_cell_length_a     7.74086
_cell_length_b     6.44872
_cell_length_c     9.91499
_cell_angle_alpha  78.89464
_cell_angle_beta   67.05311
_cell_angle_gamma  53.06983
_cell_volume       363.74972
_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 0.88166 0.25010 0.74997 1.00000
  Pu2 Pu 0.11834 0.74990 0.25003 1.00000
  Hg1 Hg 0.62702 0.03404 0.59166 1.00000
  Hg2 Hg 0.74795 0.53309 0.09157 1.00000
  Hg3 Hg 0.25205 0.46691 0.90844 1.00000
  Hg4 Hg 0.37298 0.96596 0.40834 1.00000
  O1 O 0.71053 0.60500 0.76232 1.00000
  O2 O 0.92251 0.10489 0.26233 1.00000
  O3 O 0.25240 0.75605 0.04789 1.00000
  O4 O 0.27580 0.18590 0.58575 1.00000
  O5 O 0.57346 0.25064 0.74997 1.00000
  O6 O 0.94300 0.25634 0.54791 1.00000
  O7 O 0.04847 0.31354 0.91418 1.00000
  O8 O 0.95153 0.68646 0.08583 1.00000
  O9 O 0.05700 0.74365 0.45209 1.00000
  O10 O 0.42653 0.74936 0.25003 1.00000
  O11 O 0.72420 0.81411 0.41425 1.00000
  O12 O 0.74760 0.24395 0.95210 1.00000
  O13 O 0.07749 0.89511 0.73767 1.00000
  O14 O 0.28947 0.39500 0.23768 1.00000
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