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Rb2CuH4Pd

Alexandria ALEX

Alex-ID: agm007083333 · Space group: Fddd (#70)

Basic Information

Formula
Rb2CuH4Pd
Alex-ID
agm007083333
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
329.83
ų
Cell a
11.9874
Å
Cell b
10.4792
Å
Cell c
6.8497
Å
α angle
84.79
°
β angle
60.52
°
γ angle
34.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CuH4Pd
Rb
4.00 · 25.0%
Cu
2.00 · 12.5%
H
8.00 · 50.0%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.1988
eV/atom
Corrected total energy
-51.6750
eV
Raw total energy
-51.6750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Rb2H4Pd Cu

Computed at

2024-01-27 14:26:59.576647

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: agm007083333).

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 agm007083333
data_agm007083333
_cell_length_a     11.98743
_cell_length_b     10.47915
_cell_length_c     6.84974
_cell_angle_alpha  84.79116
_cell_angle_beta   60.52479
_cell_angle_gamma  34.68405
_cell_volume       329.82647
_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 0.33272 0.33272 0.66728 1.00000
  Rb2 Rb 0.66728 0.66728 0.33272 1.00000
  Rb3 Rb 0.91728 0.91728 0.58272 1.00000
  Rb4 Rb 0.58272 0.58272 0.91728 1.00000
  Cu1 Cu 0.25000 0.25000 0.25000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16571 0.85984 0.65364 1.00000
  H2 H 0.32081 0.65364 0.85984 1.00000
  H3 H 0.65364 0.32081 0.16571 1.00000
  H4 H 0.85984 0.16571 0.32081 1.00000
  H5 H 0.08429 0.39016 0.59636 1.00000
  H6 H 0.92919 0.59636 0.39016 1.00000
  H7 H 0.59636 0.92919 0.08429 1.00000
  H8 H 0.39016 0.08429 0.92919 1.00000
  Pd1 Pd 0.75000 0.75000 0.75000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
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