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Pu2HgAu3

Alexandria ALEX

Alex-ID: agm005668197 · Space group: Imm2 (#44)

Basic Information

Formula
Pu2HgAu3
Alex-ID
agm005668197
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
151.56
ų
Cell a
4.3366
Å
Cell b
3.7017
Å
Cell c
9.8624
Å
α angle
100.82
°
β angle
102.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2HgAu3
Pu
2.00 · 33.3%
Hg
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1372
eV/atom
Formation energy
-0.2658
eV/atom
Corrected total energy
-40.4518
eV
Raw total energy
-40.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
29.1149
Total magnetisation
11.6210
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

PuHgAu PuAu2

Computed at

2023-08-26 18:51:48.527737

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: agm005668197).

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 agm005668197
data_agm005668197
_cell_length_a     4.33659
_cell_length_b     3.70173
_cell_length_c     9.86237
_cell_angle_alpha  100.81681
_cell_angle_beta   102.70053
_cell_angle_gamma  90.00000
_cell_volume       151.56093
_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 0.13625 0.13625 0.27250 1.00000
  Pu2 Pu 0.85466 0.35466 0.70933 1.00000
  Hg1 Hg 0.44874 0.94874 0.89747 1.00000
  Au1 Au 0.70562 0.70562 0.41124 1.00000
  Au2 Au 0.55970 0.55970 0.11940 1.00000
  Au3 Au 0.29503 0.79503 0.59006 1.00000
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