Navigation

HEAS Data Platform · Materials Science Database

PuH4Ir

Alexandria ALEX

Alex-ID: agm005771941 · Space group: Cmcm (#63)

Basic Information

Formula
PuH4Ir
Alex-ID
agm005771941
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
115.71
ų
Cell a
3.8626
Å
Cell b
4.9569
Å
Cell c
6.3428
Å
α angle
90.00
°
β angle
107.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH4Ir
Pu
2.00 · 16.7%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.3720
eV/atom
Corrected total energy
-76.7683
eV
Raw total energy
-76.7683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
22.5570
Total magnetisation
11.3407
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

PuH3Ir PuH6Ir

Computed at

2023-07-10 00:22:25.471012

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: agm005771941).

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 agm005771941
data_agm005771941
_cell_length_a     3.86261
_cell_length_b     4.95690
_cell_length_c     6.34275
_cell_angle_alpha  89.99996
_cell_angle_beta   107.68046
_cell_angle_gamma  90.00015
_cell_volume       115.70570
_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 0.36974 0.75000 0.73983 1.00000
  Pu2 Pu 0.63026 0.25000 0.26017 1.00000
  H1 H 0.19803 0.49541 0.39590 1.00000
  H2 H 0.80197 0.50459 0.60410 1.00000
  H3 H 0.19803 0.00459 0.39590 1.00000
  H4 H 0.80197 0.99541 0.60410 1.00000
  H5 H 0.59885 0.75000 0.19784 1.00000
  H6 H 0.40115 0.25000 0.80216 1.00000
  H7 H 0.00000 0.50000 0.00000 1.00000
  H8 H 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.10395 0.75000 0.20792 1.00000
  Ir2 Ir 0.89605 0.25000 0.79208 1.00000
Get direct link