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Rb2PuHI6

Alexandria ALEX

Alex-ID: agm007403306 · Space group: P-1 (#2)

Basic Information

Formula
Rb2PuHI6
Alex-ID
agm007403306
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
456.83
ų
Cell a
8.8222
Å
Cell b
9.0931
Å
Cell c
8.4858
Å
α angle
79.47
°
β angle
124.64
°
γ angle
123.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PuHI6
Rb
2.00 · 20.0%
Pu
1.00 · 10.0%
H
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-1.0189
eV/atom
Corrected total energy
-38.9965
eV
Raw total energy
-38.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
11.9231
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABC2D6_403_spg1

Decomposition

RbH2I RbH9I2 Rb2PuI6 PuI3

Computed at

2024-03-26 17:12:34

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: agm007403306).

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 agm007403306
data_agm007403306
_cell_length_a     8.82221
_cell_length_b     9.09307
_cell_length_c     8.48577
_cell_angle_alpha  79.47088
_cell_angle_beta   124.63567
_cell_angle_gamma  123.74724
_cell_volume       456.83411
_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
  Rb1 Rb 0.49993 0.73157 0.21510 1.00000
  Rb2 Rb 0.50007 0.26843 0.78490 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  I1 I 0.13880 0.33401 0.82281 1.00000
  I2 I 0.94567 0.18894 0.21620 1.00000
  I3 I 0.49067 0.80784 0.64382 1.00000
  I4 I 0.50933 0.19216 0.35618 1.00000
  I5 I 0.05433 0.81106 0.78380 1.00000
  I6 I 0.86120 0.66599 0.17719 1.00000
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