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Pu2H5I2

Alexandria ALEX

Alex-ID: agm007291007 · Space group: C2/m (#12)

Basic Information

Formula
Pu2H5I2
Alex-ID
agm007291007
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.17
ų
Cell a
6.0235
Å
Cell b
6.0235
Å
Cell c
8.5113
Å
α angle
56.50
°
β angle
56.50
°
γ angle
37.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2H5I2
Pu
2.00 · 22.2%
H
5.00 · 55.6%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-0.4034
eV/atom
Corrected total energy
-51.5932
eV
Raw total energy
-51.5932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
11.6798
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A2B2C5_585_spg2

Decomposition

H9I PuHI2 PuH3

Computed at

2024-06-24 12:11:10.355697

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: agm007291007).

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 agm007291007
data_agm007291007
_cell_length_a     6.02352
_cell_length_b     6.02352
_cell_length_c     8.51128
_cell_angle_alpha  56.49874
_cell_angle_beta   56.49874
_cell_angle_gamma  37.32020
_cell_volume       152.17066
_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 0.09306 0.09306 0.19762 1.00000
  Pu2 Pu 0.90694 0.90694 0.80238 1.00000
  H1 H 0.50349 0.50349 0.68296 1.00000
  H2 H 0.49651 0.49651 0.31704 1.00000
  H3 H 0.32310 0.32310 0.96551 1.00000
  H4 H 0.67690 0.67690 0.03449 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  I1 I 0.79060 0.79060 0.25792 1.00000
  I2 I 0.20940 0.20940 0.74208 1.00000
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