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Ce6PuHg5

Alexandria ALEX

Alex-ID: agm006118440 · Space group: C2/m (#12)

Basic Information

Formula
Ce6PuHg5
Alex-ID
agm006118440
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.53
ų
Cell a
5.5607
Å
Cell b
7.1523
Å
Cell c
9.1548
Å
α angle
67.02
°
β angle
74.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6PuHg5
Hg
5.00 · 41.7%
Ce
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.2120
eV/atom
Corrected total energy
-54.2840
eV
Raw total energy
-54.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
30.9988
Total magnetisation
-13.4129
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

CeHg2 Ce6PuHg2 Pu

Computed at

2023-08-25 16:33:08.794171

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: agm006118440).

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 agm006118440
data_agm006118440
_cell_length_a     5.56072
_cell_length_b     7.15229
_cell_length_c     9.15481
_cell_angle_alpha  67.01652
_cell_angle_beta   74.91267
_cell_angle_gamma  89.99762
_cell_volume       321.52525
_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
  Hg1 Hg 0.58376 0.16405 0.67191 1.00000
  Hg2 Hg 0.41560 0.33086 0.33827 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.58440 0.66914 0.66173 1.00000
  Hg5 Hg 0.41624 0.83595 0.32809 1.00000
  Ce1 Ce 0.90596 0.57461 0.34684 1.00000
  Ce2 Ce 0.90597 0.07858 0.34682 1.00000
  Ce3 Ce 0.50000 0.74674 0.00002 1.00000
  Ce4 Ce 0.50000 0.25326 0.99998 1.00000
  Ce5 Ce 0.09403 0.92142 0.65318 1.00000
  Ce6 Ce 0.09404 0.42539 0.65316 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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