Navigation

HEAS Data Platform · Materials Science Database

Pu(H3Ir)2

Alexandria ALEX

Alex-ID: agm097681982 · Space group: Pm (#6)

Basic Information

Formula
Pu(H3Ir)2
Alex-ID
agm097681982
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
88.36
ų
Cell a
3.5270
Å
Cell b
4.8989
Å
Cell c
5.1815
Å
α angle
80.72
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(H3Ir)2
Pu
1.00 · 11.1%
H
6.00 · 66.7%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.2461
eV/atom
Corrected total energy
-53.7072
eV
Raw total energy
-53.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
11.2577
Total magnetisation
5.2804
μB

Additional Information

Prototype ID

AB2C6_1490_spg146

Decomposition

PuH6Ir Ir

Computed at

2025-04-08 12:57:23

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: agm097681982).

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 agm097681982
data_agm097681982
_cell_length_a     3.52704
_cell_length_b     4.89890
_cell_length_c     5.18152
_cell_angle_alpha  80.71556
_cell_angle_beta   90.02738
_cell_angle_gamma  89.99719
_cell_volume       88.35638
_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 0.38881 0.43187 0.92908 1.00000
  H1 H 0.38894 0.91816 0.04133 1.00000
  H2 H 0.38886 0.24937 0.44830 1.00000
  H3 H 0.88853 0.48056 0.61606 1.00000
  H4 H 0.88901 0.50078 0.23074 1.00000
  H5 H 0.88766 0.87070 0.68787 1.00000
  H6 H 0.89042 0.89342 0.33847 1.00000
  Ir1 Ir 0.88889 0.93949 0.00115 1.00000
  Ir2 Ir 0.88888 0.21566 0.45699 1.00000
Get direct link