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Pu2AgHg3

Alexandria ALEX

Alex-ID: agm034325089 · Space group: Fmmm (#69)

Basic Information

Formula
Pu2AgHg3
Alex-ID
agm034325089
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
281.41
ų
Cell a
10.2124
Å
Cell b
9.3880
Å
Cell c
5.9713
Å
α angle
79.98
°
β angle
64.86
°
γ angle
35.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2AgHg3
Pu
4.00 · 33.3%
Ag
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1383
eV/atom
Corrected total energy
-66.8559
eV
Raw total energy
-66.8559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
33.3577
Total magnetisation
-0.1299
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

Pu2AgHg3

Computed at

2024-12-20 19:40:42

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: agm034325089).

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 agm034325089
data_agm034325089
_cell_length_a     10.21240
_cell_length_b     9.38801
_cell_length_c     5.97131
_cell_angle_alpha  79.98489
_cell_angle_beta   64.85932
_cell_angle_gamma  35.15579
_cell_volume       281.41158
_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 0.25000 0.25000 0.25000 1.00000
  Pu2 Pu 0.24888 0.75112 0.75112 1.00000
  Pu3 Pu 0.75000 0.75000 0.75000 1.00000
  Pu4 Pu 0.75112 0.24888 0.24888 1.00000
  Ag1 Ag 0.66689 0.66689 0.33311 1.00000
  Ag2 Ag 0.33311 0.33311 0.66689 1.00000
  Hg1 Hg 0.83007 0.33915 0.66085 1.00000
  Hg2 Hg 0.66085 0.16993 0.83007 1.00000
  Hg3 Hg 0.16993 0.66085 0.33915 1.00000
  Hg4 Hg 0.33915 0.83007 0.16993 1.00000
  Hg5 Hg 0.16979 0.16979 0.83021 1.00000
  Hg6 Hg 0.83021 0.83021 0.16979 1.00000
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