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Pu2PdI6

Alexandria ALEX

Alex-ID: agm097204940 · Space group: P1 (#1)

Basic Information

Formula
Pu2PdI6
Alex-ID
agm097204940
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
384.42
ų
Cell a
5.6606
Å
Cell b
5.9486
Å
Cell c
11.7835
Å
α angle
81.81
°
β angle
81.93
°
γ angle
80.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PdI6
Pu
2.00 · 22.2%
Pd
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
-0.7597
eV/atom
Corrected total energy
-49.9950
eV
Raw total energy
-49.9950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
30.2586
Total magnetisation
-0.0567
μB

Additional Information

Prototype ID

AB2C6_94_spg6

Decomposition

PuI3 Pd

Computed at

2025-04-07 08:02:51

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: agm097204940).

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 agm097204940
data_agm097204940
_cell_length_a     5.66063
_cell_length_b     5.94864
_cell_length_c     11.78346
_cell_angle_alpha  81.80646
_cell_angle_beta   81.93133
_cell_angle_gamma  80.36422
_cell_volume       384.42483
_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 0.04736 0.17685 0.07143 1.00000
  Pu2 Pu 0.64019 0.32666 0.55975 1.00000
  Pd1 Pd 0.57242 0.43794 0.80034 1.00000
  I1 I 0.60403 0.06118 0.95868 1.00000
  I2 I 0.14044 0.47763 0.47009 1.00000
  I3 I 0.51979 0.82720 0.64504 1.00000
  I4 I 0.73427 0.13466 0.31105 1.00000
  I5 I 0.07048 0.41775 0.81173 1.00000
  I6 I 0.17103 0.64012 0.12190 1.00000
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