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Rb2PuH7

Alexandria ALEX

Alex-ID: agm006201836 · Space group: R-3m (#166)

Basic Information

Formula
Rb2PuH7
Alex-ID
agm006201836
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.74
ų
Cell a
6.4533
Å
Cell b
6.4515
Å
Cell c
8.4407
Å
α angle
112.11
°
β angle
67.71
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PuH7
H
7.00 · 70.0%
Rb
2.00 · 20.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5881
eV/atom
Formation energy
0.2814
eV/atom
Corrected total energy
-36.1316
eV
Raw total energy
-36.1316
eV

Electronic Structure

Indirect band gap
0.0068
eV
Direct band gap
0.0190
eV
DOS at Fermi level
6.9161
Total magnetisation
-3.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

RbH7 PuH3 RbH

Computed at

2023-12-01 23:16:25

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: agm006201836).

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 agm006201836
data_agm006201836
_cell_length_a     6.45329
_cell_length_b     6.45152
_cell_length_c     8.44073
_cell_angle_alpha  112.11453
_cell_angle_beta   67.71123
_cell_angle_gamma  120.03942
_cell_volume       273.74131
_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
  H1 H 0.09102 0.72448 0.13028 1.00000
  H2 H 0.85549 0.98717 0.86333 1.00000
  H3 H 0.34255 0.47399 0.86301 1.00000
  H4 H 0.09094 0.23764 0.13108 1.00000
  H5 H 0.47356 0.85529 0.49685 1.00000
  H6 H 0.60389 0.23755 0.13057 1.00000
  H7 H 0.85546 0.47398 0.86256 1.00000
  Rb1 Rb 0.35928 0.97129 0.83802 1.00000
  Rb2 Rb 0.58701 0.74024 0.15564 1.00000
  Pu1 Pu 0.97318 0.35576 0.99683 1.00000
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