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Ce4Pu2Hg3

Alexandria ALEX

Alex-ID: agm005650166 · Space group: C2/m (#12)

Basic Information

Formula
Ce4Pu2Hg3
Alex-ID
agm005650166
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
472.54
ų
Cell a
4.8298
Å
Cell b
10.9795
Å
Cell c
10.9810
Å
α angle
56.95
°
β angle
77.29
°
γ angle
77.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pu2Hg3
Ce
8.00 · 44.4%
Pu
4.00 · 22.2%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
-0.0561
eV/atom
Corrected total energy
-107.9747
eV
Raw total energy
-107.9747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
39.3045
Total magnetisation
-29.9223
μB

Additional Information

Prototype ID

A2B3C4_798_spg12

Decomposition

CeHg2 Ce6PuHg2 Pu

Computed at

2023-07-01 04:44:59.529731

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: agm005650166).

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 agm005650166
data_agm005650166
_cell_length_a     4.82982
_cell_length_b     10.97954
_cell_length_c     10.98101
_cell_angle_alpha  56.94726
_cell_angle_beta   77.29124
_cell_angle_gamma  77.28994
_cell_volume       472.54441
_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
  Ce1 Ce 0.32320 0.01522 0.83796 1.00000
  Ce2 Ce 0.17690 0.16267 0.98331 1.00000
  Ce3 Ce 0.67680 0.98478 0.16204 1.00000
  Ce4 Ce 0.82310 0.83733 0.01669 1.00000
  Ce5 Ce 0.14170 0.74691 0.46951 1.00000
  Ce6 Ce 0.36147 0.51741 0.25973 1.00000
  Ce7 Ce 0.85830 0.25309 0.53049 1.00000
  Ce8 Ce 0.63853 0.48259 0.74027 1.00000
  Pu1 Pu 0.55835 0.82780 0.55529 1.00000
  Pu2 Pu 0.94353 0.44611 0.16667 1.00000
  Pu3 Pu 0.44165 0.17220 0.44471 1.00000
  Pu4 Pu 0.05647 0.55389 0.83333 1.00000
  Hg1 Hg 0.95190 0.91032 0.68553 1.00000
  Hg2 Hg 0.54981 0.31524 0.08513 1.00000
  Hg3 Hg 0.04810 0.08968 0.31447 1.00000
  Hg4 Hg 0.45019 0.68476 0.91487 1.00000
  Hg5 Hg 0.24862 0.38387 0.61891 1.00000
  Hg6 Hg 0.75138 0.61613 0.38109 1.00000
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