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Rb4Pd

Alexandria ALEX

Alex-ID: agm005545385 · Space group: P4/mcc (#124)

Basic Information

Formula
Rb4Pd
Alex-ID
agm005545385
Elements
2
Sites
10
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
656.04
ų
Cell a
8.3721
Å
Cell b
8.8514
Å
Cell c
8.8529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Pd
Rb
8.00 · 80.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.1051
eV/atom
Corrected total energy
-17.0754
eV
Raw total energy
-17.0754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.4669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_508_spg124

Decomposition

Rb2Pd3 Rb

Computed at

2023-05-29 01:52:52.882480

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: agm005545385).

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 agm005545385
data_agm005545385
_cell_length_a     8.37209
_cell_length_b     8.85137
_cell_length_c     8.85295
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99842
_cell_angle_gamma  89.99999
_cell_volume       656.04284
_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 0.50001 0.66018 0.22097 1.00000
  Rb2 Rb 0.99999 0.66018 0.77903 1.00000
  Rb3 Rb 0.00001 0.77905 0.33981 1.00000
  Rb4 Rb 0.49999 0.77905 0.66019 1.00000
  Rb5 Rb 0.99999 0.22095 0.66019 1.00000
  Rb6 Rb 0.50001 0.22095 0.33981 1.00000
  Rb7 Rb 0.00001 0.33982 0.22097 1.00000
  Rb8 Rb 0.49999 0.33982 0.77903 1.00000
  Pd1 Pd 0.75000 0.50000 0.50000 1.00000
  Pd2 Pd 0.25000 0.50000 0.50000 1.00000
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