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Ac(PuHg3)2

Alexandria ALEX

Alex-ID: agm015265201 · Space group: R-3m (#166)

Basic Information

Formula
Ac(PuHg3)2
Alex-ID
agm015265201
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.29
ų
Cell a
6.1784
Å
Cell b
6.1784
Å
Cell c
6.1784
Å
α angle
92.23
°
β angle
92.23
°
γ angle
92.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PuHg3)2
Ac
1.00 · 11.1%
Pu
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.2121
eV/atom
Corrected total energy
-36.8471
eV
Raw total energy
-36.8471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6816
Total magnetisation
-11.8206
μB

Additional Information

Prototype ID

AB2C6_4576_spg166

Decomposition

PuHg2 AcHg2

Computed at

2024-11-14 18:17:31.690589

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: agm015265201).

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 agm015265201
data_agm015265201
_cell_length_a     6.17838
_cell_length_b     6.17838
_cell_length_c     6.17838
_cell_angle_alpha  92.23215
_cell_angle_beta   92.23215
_cell_angle_gamma  92.23215
_cell_volume       235.29179
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.65710 0.65710 0.65710 1.00000
  Pu2 Pu 0.34290 0.34290 0.34290 1.00000
  Hg1 Hg 0.16775 0.50000 0.83225 1.00000
  Hg2 Hg 0.83225 0.16775 0.50000 1.00000
  Hg3 Hg 0.83225 0.50000 0.16775 1.00000
  Hg4 Hg 0.50000 0.16775 0.83225 1.00000
  Hg5 Hg 0.16775 0.83225 0.50000 1.00000
  Hg6 Hg 0.50000 0.83225 0.16775 1.00000
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