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PuH2(ICl)2

Alexandria ALEX

Alex-ID: agm006708231 · Space group: C2/m (#12)

Basic Information

Formula
PuH2(ICl)2
Alex-ID
agm006708231
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.73
ų
Cell a
7.2815
Å
Cell b
7.2815
Å
Cell c
9.7824
Å
α angle
60.50
°
β angle
60.50
°
γ angle
32.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH2(ICl)2
Pu
1.00 · 14.3%
H
2.00 · 28.6%
I
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-1.1004
eV/atom
Corrected total energy
-34.1222
eV
Raw total energy
-34.1222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
9.6337
Total magnetisation
3.9908
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

PuI3 H6I PuCl3 I

Computed at

2024-11-01 21:01:08.648545

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: agm006708231).

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 agm006708231
data_agm006708231
_cell_length_a     7.28147
_cell_length_b     7.28147
_cell_length_c     9.78241
_cell_angle_alpha  60.49836
_cell_angle_beta   60.49836
_cell_angle_gamma  32.89744
_cell_volume       241.73401
_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 0.00000 1.00000
  H1 H 0.96867 0.96867 0.52074 1.00000
  H2 H 0.03133 0.03133 0.47926 1.00000
  I1 I 0.78237 0.78237 0.29225 1.00000
  I2 I 0.21763 0.21763 0.70775 1.00000
  Cl1 Cl 0.43550 0.43550 0.88695 1.00000
  Cl2 Cl 0.56450 0.56450 0.11305 1.00000
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