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Pu3HgBi5

Alexandria ALEX

Alex-ID: agm003565899 · Space group: P-62m (#189)

Basic Information

Formula
Pu3HgBi5
Alex-ID
agm003565899
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
266.89
ų
Cell a
3.4306
Å
Cell b
9.4780
Å
Cell c
9.4780
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3HgBi5
Pu
3.00 · 33.3%
Hg
1.00 · 11.1%
Bi
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1678
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-63.9744
eV
Raw total energy
-63.9744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.8821
Total magnetisation
-17.7656
μB

Additional Information

Prototype ID

AB3C5_249_spg189

Decomposition

PuHg2Bi PuBi2 PuBi

Computed at

2022-03-24 21:53:53.998635

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: agm003565899).

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 agm003565899
data_agm003565899
_cell_length_a     3.43058
_cell_length_b     9.47797
_cell_length_c     9.47797
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.88814
_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 0.36275 1.00000
  Pu2 Pu 0.00000 0.36275 0.00000 1.00000
  Pu3 Pu 0.00000 0.63725 0.63725 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.66667 0.33333 1.00000
  Bi2 Bi 0.50000 0.33333 0.66667 1.00000
  Bi3 Bi 0.50000 0.29197 0.29197 1.00000
  Bi4 Bi 0.50000 0.70803 0.00000 1.00000
  Bi5 Bi 0.50000 0.00000 0.70803 1.00000
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