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RbNi2H8Pd3

Alexandria ALEX

Alex-ID: agm006770366 · Space group: P1 (#1)

Basic Information

Formula
RbNi2H8Pd3
Alex-ID
agm006770366
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.75
ų
Cell a
4.5867
Å
Cell b
5.4513
Å
Cell c
6.5209
Å
α angle
81.32
°
β angle
86.54
°
γ angle
87.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNi2H8Pd3
Rb
1.00 · 7.1%
Ni
2.00 · 14.3%
H
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.0793
eV/atom
Corrected total energy
-55.1417
eV
Raw total energy
-55.1417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_738_spg1

Decomposition

Rb2H6Pd Rb(NiH2)4 RbH2Pd HPd

Computed at

2024-03-26 10:13:11.795888

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: agm006770366).

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 agm006770366
data_agm006770366
_cell_length_a     4.58674
_cell_length_b     5.45133
_cell_length_c     6.52085
_cell_angle_alpha  81.32119
_cell_angle_beta   86.53870
_cell_angle_gamma  87.19086
_cell_volume       160.75385
_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 0.42724 0.91805 0.24935 1.00000
  Ni1 Ni 0.41499 0.20384 0.71017 1.00000
  Ni2 Ni 0.43714 0.62750 0.80090 1.00000
  H1 H 0.69039 0.17303 0.54303 1.00000
  H2 H 0.30594 0.49534 0.59845 1.00000
  H3 H 0.15471 0.13411 0.57059 1.00000
  H4 H 0.50790 0.92021 0.81799 1.00000
  H5 H 0.31728 0.32598 0.92734 1.00000
  H6 H 0.11825 0.70658 0.92057 1.00000
  H7 H 0.60741 0.54461 0.01889 1.00000
  H8 H 0.71451 0.68770 0.60983 1.00000
  Pd1 Pd 0.92172 0.42430 0.55303 1.00000
  Pd2 Pd 0.91618 0.91436 0.72325 1.00000
  Pd3 Pd 0.94438 0.41707 0.97124 1.00000
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