Navigation

HEAS Data Platform · Materials Science Database

PuFe(HgO3)2

Alexandria ALEX

Alex-ID: agm004954504 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
PuFe(HgO3)2
Alex-ID
agm004954504
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
133.19
ų
Cell a
5.6303
Å
Cell b
5.6304
Å
Cell c
5.8401
Å
α angle
61.18
°
β angle
61.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFe(HgO3)2
Pu
1.00 · 10.0%
Fe
1.00 · 10.0%
Hg
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-1.7782
eV/atom
Corrected total energy
-71.0473
eV
Raw total energy
-64.1005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.4091
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_608_spg87

Decomposition

Fe2HgO4 Pu2O5 HgO

Computed at

2022-07-29 22:30:18.721451

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: agm004954504).

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 agm004954504
data_agm004954504
_cell_length_a     5.63029
_cell_length_b     5.63042
_cell_length_c     5.84012
_cell_angle_alpha  61.17846
_cell_angle_beta   61.17856
_cell_angle_gamma  59.99803
_cell_volume       133.19343
_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 0.31616 0.31617 0.05152 1.00000
  Fe1 Fe 0.81621 0.81620 0.55146 1.00000
  Hg1 Hg 0.56213 0.56209 0.31365 1.00000
  Hg2 Hg 0.07021 0.07023 0.78936 1.00000
  O1 O 0.57233 0.15835 0.31020 1.00000
  O2 O 0.15839 0.95907 0.31021 1.00000
  O3 O 0.95911 0.57225 0.31027 1.00000
  O4 O 0.47392 0.67324 0.79286 1.00000
  O5 O 0.67319 0.06004 0.79281 1.00000
  O6 O 0.05995 0.47396 0.79287 1.00000
Get direct link