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RbH7Pd2

Alexandria ALEX

Alex-ID: agm006201659 · Space group: P4/mmm (#123)

Basic Information

Formula
RbH7Pd2
Alex-ID
agm006201659
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
108.51
ų
Cell a
3.5132
Å
Cell b
4.9622
Å
Cell c
9.5237
Å
α angle
74.66
°
β angle
112.02
°
γ angle
135.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH7Pd2
H
7.00 · 70.0%
Rb
1.00 · 10.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.0805
eV/atom
Corrected total energy
-34.8360
eV
Raw total energy
-34.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
3.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_284_spg8

Decomposition

Rb2H6Pd H4Pd Rb(H3Pd)2

Computed at

2023-12-02 08:05:55

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: agm006201659).

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 agm006201659
data_agm006201659
_cell_length_a     3.51323
_cell_length_b     4.96215
_cell_length_c     9.52373
_cell_angle_alpha  74.66136
_cell_angle_beta   112.01608
_cell_angle_gamma  135.17213
_cell_volume       108.51160
_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 0.77906 0.85648 0.29866 1.00000
  H2 H 0.16753 0.85487 0.69495 1.00000
  H3 H 0.84337 0.85459 0.87124 1.00000
  H4 H 0.77733 0.35651 0.29825 1.00000
  H5 H 0.47258 0.85696 0.49680 1.00000
  H6 H 0.10338 0.85632 0.12237 1.00000
  H7 H 0.16931 0.35479 0.69544 1.00000
  Rb1 Rb 0.97334 0.35551 0.99680 1.00000
  Pd1 Pd 0.66119 0.85488 0.68817 1.00000
  Pd2 Pd 0.28531 0.85649 0.30547 1.00000
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