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Rb3(PPd2)2

Alexandria ALEX

Alex-ID: agm005647877 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(PPd2)2
Alex-ID
agm005647877
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.94
ų
Cell a
3.8572
Å
Cell b
6.8720
Å
Cell c
10.0014
Å
α angle
95.99
°
β angle
90.00
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(PPd2)2
Rb
3.00 · 33.3%
P
2.00 · 22.2%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.2768
eV/atom
Corrected total energy
-36.9849
eV
Raw total energy
-36.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_603_spg12

Decomposition

Rb3P2Pd7 Rb2P2Pd3 Rb

Computed at

2023-06-27 22:55:53.118002

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: agm005647877).

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 agm005647877
data_agm005647877
_cell_length_a     3.85716
_cell_length_b     6.87196
_cell_length_c     10.00141
_cell_angle_alpha  95.99232
_cell_angle_beta   90.00000
_cell_angle_gamma  106.29869
_cell_volume       252.93631
_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 0.38255 0.76511 0.61420 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.61745 0.23489 0.38580 1.00000
  P1 P 0.31542 0.63085 0.17897 1.00000
  P2 P 0.68458 0.36915 0.82103 1.00000
  Pd1 Pd 0.72727 0.45454 0.08093 1.00000
  Pd2 Pd 0.12652 0.25304 0.70484 1.00000
  Pd3 Pd 0.87348 0.74696 0.29516 1.00000
  Pd4 Pd 0.27273 0.54546 0.91907 1.00000
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