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RbPu2H7

Alexandria ALEX

Alex-ID: agm006201834 · Space group: Pmmm (#47)

Basic Information

Formula
RbPu2H7
Alex-ID
agm006201834
Elements
3
Sites
10
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
118.66
ų
Cell a
4.7573
Å
Cell b
3.4409
Å
Cell c
11.5067
Å
α angle
107.41
°
β angle
88.73
°
γ angle
136.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPu2H7
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Pu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
-0.2176
eV/atom
Corrected total energy
-54.4854
eV
Raw total energy
-54.4854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.2176
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C7_1142_spg10

Decomposition

PuH3 RbH

Computed at

2023-12-02 10:12:29

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: agm006201834).

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 agm006201834
data_agm006201834
_cell_length_a     4.75726
_cell_length_b     3.44092
_cell_length_c     11.50673
_cell_angle_alpha  107.41402
_cell_angle_beta   88.73127
_cell_angle_gamma  136.29933
_cell_volume       118.65876
_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 0.32023 0.04836 0.34201 1.00000
  H2 H 0.62617 0.66303 0.65161 1.00000
  H3 H 0.26339 0.43834 0.78982 1.00000
  H4 H 0.17368 0.25223 0.19240 1.00000
  H5 H 0.47326 0.85575 0.49682 1.00000
  H6 H 0.68307 0.27313 0.20380 1.00000
  H7 H 0.77275 0.45922 0.80125 1.00000
  Rb1 Rb 0.97338 0.35586 0.99681 1.00000
  Pu1 Pu 0.13856 0.68783 0.66409 1.00000
  Pu2 Pu 0.80789 0.02363 0.32955 1.00000
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