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Pu(IrO4)2

Alexandria ALEX

Alex-ID: agm005994828 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu(IrO4)2
Alex-ID
agm005994828
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
212.01
ų
Cell a
7.0836
Å
Cell b
5.8804
Å
Cell c
5.8783
Å
α angle
120.02
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(IrO4)2
Pu
1.00 · 9.1%
Ir
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3051
eV/atom
Formation energy
-1.5177
eV/atom
Corrected total energy
-88.4142
eV
Raw total energy
-82.7959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.2911
Total magnetisation
2.2666
μB

Additional Information

Prototype ID

AB2C8_3_spg164

Decomposition

IrO3 PuO3 IrO2

Computed at

2023-10-20 09:21:42

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: agm005994828).

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 agm005994828
data_agm005994828
_cell_length_a     7.08359
_cell_length_b     5.88040
_cell_length_c     5.87830
_cell_angle_alpha  120.02069
_cell_angle_beta   89.99330
_cell_angle_gamma  90.00253
_cell_volume       212.00776
_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 0.00000 0.00000 0.99999 1.00000
  Ir1 Ir 0.29404 0.33337 0.66678 1.00000
  Ir2 Ir 0.70596 0.66663 0.33320 1.00000
  O1 O 0.45992 0.66661 0.33320 1.00000
  O2 O 0.54008 0.33339 0.66679 1.00000
  O3 O 0.82580 0.82884 0.17053 1.00000
  O4 O 0.17410 0.17052 0.34179 1.00000
  O5 O 0.17415 0.65826 0.82864 1.00000
  O6 O 0.17420 0.17116 0.82945 1.00000
  O7 O 0.82590 0.82948 0.65819 1.00000
  O8 O 0.82585 0.34174 0.17134 1.00000
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