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PuHg3Au2

Alexandria ALEX

Alex-ID: agm040932967 · Space group: Pmc2_1 (#26)

Basic Information

Formula
PuHg3Au2
Alex-ID
agm040932967
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
287.15
ų
Cell a
4.3506
Å
Cell b
7.6376
Å
Cell c
8.6416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuHg3Au2
Pu
2.00 · 16.7%
Hg
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.1182
eV/atom
Corrected total energy
-45.3570
eV
Raw total energy
-45.3570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
29.1735
Total magnetisation
11.4370
μB

Additional Information

Prototype ID

AB2C3_2738_spg12

Decomposition

PuAu2 Hg

Computed at

2025-04-13 13:04:08

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: agm040932967).

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 agm040932967
data_agm040932967
_cell_length_a     4.35064
_cell_length_b     7.63757
_cell_length_c     8.64158
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.14518
_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 0.50000 0.53456 0.41882 1.00000
  Pu2 Pu 0.50000 0.03456 0.58118 1.00000
  Hg1 Hg 0.00000 0.47587 0.10076 1.00000
  Hg2 Hg 0.00000 0.97587 0.89924 1.00000
  Hg3 Hg 0.50000 0.63185 0.81229 1.00000
  Hg4 Hg 0.50000 0.13185 0.18771 1.00000
  Hg5 Hg 0.00000 0.36184 0.69019 1.00000
  Hg6 Hg 0.00000 0.86184 0.30981 1.00000
  Au1 Au 0.50000 0.75087 0.11634 1.00000
  Au2 Au 0.50000 0.25087 0.88366 1.00000
  Au3 Au 0.00000 0.24629 0.37980 1.00000
  Au4 Au 0.00000 0.74629 0.62020 1.00000
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