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Rb2H2Pd3

Alexandria ALEX

Alex-ID: agm006972840 · Space group: P-1 (#2)

Basic Information

Formula
Rb2H2Pd3
Alex-ID
agm006972840
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
201.02
ų
Cell a
4.7954
Å
Cell b
4.7751
Å
Cell c
10.6872
Å
α angle
82.54
°
β angle
109.84
°
γ angle
119.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2H2Pd3
Rb
2.00 · 28.6%
H
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-24.9529
eV
Raw total energy
-24.9529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
2.5989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_146_spg69

Decomposition

Rb2H2Pd RbHPd2

Computed at

2024-05-04 01:20:08.044361

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: agm006972840).

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 agm006972840
data_agm006972840
_cell_length_a     4.79540
_cell_length_b     4.77510
_cell_length_c     10.68716
_cell_angle_alpha  82.53837
_cell_angle_beta   109.83942
_cell_angle_gamma  119.06508
_cell_volume       201.02366
_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 0.45466 0.78078 0.28173 1.00000
  Rb2 Rb 0.54534 0.21922 0.71827 1.00000
  H1 H 0.72421 0.69189 0.07808 1.00000
  H2 H 0.27579 0.30811 0.92192 1.00000
  Pd1 Pd 0.31699 0.66926 0.97907 1.00000
  Pd2 Pd 0.68301 0.33074 0.02093 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
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