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Ce12Pu2Hg5

Alexandria ALEX

Alex-ID: agm005646267 · Space group: C2/m (#12)

Basic Information

Formula
Ce12Pu2Hg5
Alex-ID
agm005646267
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
514.51
ų
Cell a
7.0501
Å
Cell b
9.2294
Å
Cell c
9.2294
Å
α angle
69.13
°
β angle
70.81
°
γ angle
70.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12Pu2Hg5
Ce
12.00 · 63.2%
Pu
2.00 · 10.5%
Hg
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.1242
eV/atom
Corrected total energy
-104.0348
eV
Raw total energy
-104.0348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
31.2184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_126_spg12

Decomposition

CeHg2 Ce6PuHg2 Pu

Computed at

2023-06-27 13:51:35.553841

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: agm005646267).

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 agm005646267
data_agm005646267
_cell_length_a     7.05006
_cell_length_b     9.22942
_cell_length_c     9.22942
_cell_angle_alpha  69.13154
_cell_angle_beta   70.81121
_cell_angle_gamma  70.81122
_cell_volume       514.50781
_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 0.03244 0.08069 0.08069 1.00000
  Ce2 Ce 0.34485 0.08736 0.67700 1.00000
  Ce3 Ce 0.34485 0.67700 0.08736 1.00000
  Ce4 Ce 0.87767 0.15574 0.58375 1.00000
  Ce5 Ce 0.87767 0.58375 0.15574 1.00000
  Ce6 Ce 0.78028 0.55283 0.55283 1.00000
  Ce7 Ce 0.21972 0.44717 0.44717 1.00000
  Ce8 Ce 0.12233 0.84426 0.41625 1.00000
  Ce9 Ce 0.12233 0.41625 0.84426 1.00000
  Ce10 Ce 0.65515 0.91264 0.32300 1.00000
  Ce11 Ce 0.65515 0.32300 0.91264 1.00000
  Ce12 Ce 0.96756 0.91931 0.91931 1.00000
  Pu1 Pu 0.00000 0.72020 0.27980 1.00000
  Pu2 Pu 1.00000 0.27980 0.72020 1.00000
  Hg1 Hg 0.25197 0.23107 0.23107 1.00000
  Hg2 Hg 0.66093 0.29023 0.29023 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.33907 0.70977 0.70977 1.00000
  Hg5 Hg 0.74803 0.76893 0.76893 1.00000
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