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RbPu(FeH4)2

Alexandria ALEX

Alex-ID: agm007441841 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbPu(FeH4)2
Alex-ID
agm007441841
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
133.63
ų
Cell a
4.0776
Å
Cell b
4.9615
Å
Cell c
7.9939
Å
α angle
108.48
°
β angle
81.87
°
γ angle
119.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPu(FeH4)2
Rb
1.00 · 8.3%
Pu
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1581
eV/atom
Formation energy
-0.1174
eV/atom
Corrected total energy
-59.5514
eV
Raw total energy
-59.5514
eV

Electronic Structure

Indirect band gap
0.1038
eV
Direct band gap
0.1124
eV
DOS at Fermi level
4.9179
Total magnetisation
3.0152
μB

Additional Information

Prototype ID

ABC2D8_323_spg148

Decomposition

Pu(FeH3)2 PuFeH5 Rb3FeH7

Computed at

2024-03-26 08:37:59.174624

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: agm007441841).

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 agm007441841
data_agm007441841
_cell_length_a     4.07762
_cell_length_b     4.96152
_cell_length_c     7.99395
_cell_angle_alpha  108.48127
_cell_angle_beta   81.86846
_cell_angle_gamma  119.38693
_cell_volume       133.63009
_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 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.13545 0.58992 0.87299 1.00000
  Fe2 Fe 0.86455 0.41008 0.12701 1.00000
  H1 H 0.68341 0.37048 0.93729 1.00000
  H2 H 0.52239 0.77724 0.79241 1.00000
  H3 H 0.10938 0.21928 0.77797 1.00000
  H4 H 0.31659 0.62952 0.06271 1.00000
  H5 H 0.89062 0.78072 0.22203 1.00000
  H6 H 0.47761 0.22276 0.20759 1.00000
  H7 H 0.98145 0.42342 0.30517 1.00000
  H8 H 0.01855 0.57658 0.69483 1.00000
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