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Pu4Hg3Ir

Alexandria ALEX

Alex-ID: agm005994501 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu4Hg3Ir
Alex-ID
agm005994501
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
192.06
ų
Cell a
3.2664
Å
Cell b
3.2664
Å
Cell c
18.0013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Hg3Ir
Ir
1.00 · 12.5%
Hg
3.00 · 37.5%
Pu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.2065
eV/atom
Corrected total energy
-68.9234
eV
Raw total energy
-68.9234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
23.5221
Total magnetisation
-0.7309
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Pu5Ir3 PuHg2 Pu

Computed at

2023-09-27 05:52:00.959418

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: agm005994501).

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 agm005994501
data_agm005994501
_cell_length_a     3.26636
_cell_length_b     3.26636
_cell_length_c     18.00126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.05794
_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
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.23762 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.76238 1.00000
  Pu1 Pu 0.00000 0.00000 0.89922 1.00000
  Pu2 Pu 0.00000 0.00000 0.10078 1.00000
  Pu3 Pu 0.00000 0.00000 0.36873 1.00000
  Pu4 Pu 0.00000 0.00000 0.63127 1.00000
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