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Pu2HgPb5

Alexandria ALEX

Alex-ID: agm044407964 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu2HgPb5
Alex-ID
agm044407964
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.33
ų
Cell a
6.7626
Å
Cell b
6.7626
Å
Cell c
6.7626
Å
α angle
118.52
°
β angle
118.52
°
γ angle
92.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2HgPb5
Pu
2.00 · 25.0%
Hg
1.00 · 12.5%
Pb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.1408
eV/atom
Corrected total energy
-48.6931
eV
Raw total energy
-48.6931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3259
Total magnetisation
11.2754
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

PuHg2 PuPb3 Hg

Computed at

2024-12-08 10:01:18

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: agm044407964).

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 agm044407964
data_agm044407964
_cell_length_a     6.76259
_cell_length_b     6.76259
_cell_length_c     6.76259
_cell_angle_alpha  118.52094
_cell_angle_beta   118.52094
_cell_angle_gamma  92.58149
_cell_volume       223.33136
_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 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.00000 1.00000
  Pb4 Pb 0.00000 0.00000 0.50000 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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