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Pu2HgPd3

Alexandria ALEX

Alex-ID: agm005686203 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pu2HgPd3
Alex-ID
agm005686203
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
244.02
ų
Cell a
5.6414
Å
Cell b
5.6414
Å
Cell c
8.8536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2HgPd3
Pu
4.00 · 33.3%
Hg
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.4351
eV/atom
Corrected total energy
-94.4281
eV
Raw total energy
-94.4281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.1211
Total magnetisation
22.9750
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

PuHgPd PuPd2

Computed at

2023-08-24 03:43:52.076272

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: agm005686203).

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 agm005686203
data_agm005686203
_cell_length_a     5.64140
_cell_length_b     5.64141
_cell_length_c     8.85359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       244.01959
_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 0.66667 0.33333 0.42928 1.00000
  Pu2 Pu 0.33333 0.66667 0.57072 1.00000
  Pu3 Pu 0.33333 0.66667 0.92928 1.00000
  Pu4 Pu 0.66667 0.33333 0.07072 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.17287 0.34574 0.25000 1.00000
  Pd2 Pd 0.34574 0.17287 0.75000 1.00000
  Pd3 Pd 0.82713 0.65426 0.75000 1.00000
  Pd4 Pd 0.17287 0.82713 0.25000 1.00000
  Pd5 Pd 0.82713 0.17287 0.75000 1.00000
  Pd6 Pd 0.65426 0.82713 0.25000 1.00000
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