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Pu2Hg6Bi

Alexandria ALEX

Alex-ID: agm005676331 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Hg6Bi
Alex-ID
agm005676331
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.22
ų
Cell a
4.4954
Å
Cell b
7.6085
Å
Cell c
7.5862
Å
α angle
107.50
°
β angle
107.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hg6Bi
Pu
2.00 · 22.2%
Hg
6.00 · 66.7%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.0816
eV/atom
Corrected total energy
-35.4450
eV
Raw total energy
-35.4450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
25.5553
Total magnetisation
11.7527
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

PuHg2Bi PuHg2 Hg

Computed at

2023-07-07 07:35:01.978531

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: agm005676331).

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 agm005676331
data_agm005676331
_cell_length_a     4.49535
_cell_length_b     7.60849
_cell_length_c     7.58621
_cell_angle_alpha  107.50018
_cell_angle_beta   107.23457
_cell_angle_gamma  89.99998
_cell_volume       235.21658
_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 0.93771 0.17464 0.87542 1.00000
  Pu2 Pu 0.06229 0.82536 0.12458 1.00000
  Hg1 Hg 0.39003 0.83924 0.78006 1.00000
  Hg2 Hg 0.60997 0.16076 0.21994 1.00000
  Hg3 Hg 0.72987 0.82602 0.45974 1.00000
  Hg4 Hg 0.16831 0.49160 0.33663 1.00000
  Hg5 Hg 0.27013 0.17398 0.54026 1.00000
  Hg6 Hg 0.83169 0.50840 0.66337 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
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