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Pu4CdHg7

Alexandria ALEX

Alex-ID: agm003666050 · Space group: C2/m (#12)

Basic Information

Formula
Pu4CdHg7
Alex-ID
agm003666050
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.21
ų
Cell a
5.4736
Å
Cell b
10.1651
Å
Cell c
6.8559
Å
α angle
80.71
°
β angle
66.47
°
γ angle
74.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4CdHg7
Pu
4.00 · 33.3%
Cd
1.00 · 8.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2357
eV/atom
Formation energy
0.0891
eV/atom
Corrected total energy
-59.7084
eV
Raw total energy
-59.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
56.3265
Total magnetisation
-0.0766
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Pu2CdHg3 PuHg2

Computed at

2022-04-08 23:19:42.416705

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: agm003666050).

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 agm003666050
data_agm003666050
_cell_length_a     5.47363
_cell_length_b     10.16508
_cell_length_c     6.85593
_cell_angle_alpha  80.71291
_cell_angle_beta   66.47250
_cell_angle_gamma  74.38114
_cell_volume       336.20882
_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 0.57927 0.22426 0.61719 1.00000
  Pu2 Pu 0.42073 0.77574 0.38281 1.00000
  Pu3 Pu 0.73331 0.68531 0.84806 1.00000
  Pu4 Pu 0.26669 0.31469 0.15194 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80172 0.92060 0.47595 1.00000
  Hg2 Hg 0.19828 0.07940 0.52405 1.00000
  Hg3 Hg 0.07293 0.64964 0.20450 1.00000
  Hg4 Hg 0.92707 0.35036 0.79550 1.00000
  Hg5 Hg 0.36284 0.53320 0.74112 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.63716 0.46680 0.25888 1.00000
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