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Pu4HgIrPd2

Alexandria ALEX

Alex-ID: agm004806033 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu4HgIrPd2
Alex-ID
agm004806033
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.91
ų
Cell a
5.0730
Å
Cell b
5.0730
Å
Cell c
8.6294
Å
α angle
72.91
°
β angle
72.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4HgIrPd2
Pu
4.00 · 50.0%
Hg
1.00 · 12.5%
Ir
1.00 · 12.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.3377
eV/atom
Corrected total energy
-79.6368
eV
Raw total energy
-79.6368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.7018
Total magnetisation
22.2643
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Pu2HgPd2 Pu5Ir3 Pu

Computed at

2022-07-19 10:22:07.270229

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: agm004806033).

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 agm004806033
data_agm004806033
_cell_length_a     5.07303
_cell_length_b     5.07303
_cell_length_c     8.62939
_cell_angle_alpha  72.90609
_cell_angle_beta   72.90609
_cell_angle_gamma  60.00000
_cell_volume       180.91225
_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 0.38713 0.38713 0.83861 1.00000
  Pu2 Pu 0.86394 0.86394 0.40818 1.00000
  Pu3 Pu 0.13606 0.13606 0.59182 1.00000
  Pu4 Pu 0.61287 0.61287 0.16139 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.73668 0.73668 0.78995 1.00000
  Pd2 Pd 0.26332 0.26332 0.21005 1.00000
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