Navigation

HEAS Data Platform · Materials Science Database

Rb2P2Pd5

Alexandria ALEX

Alex-ID: agm010035032 · Space group: C2 (#5)

Basic Information

Formula
Rb2P2Pd5
Alex-ID
agm010035032
Elements
3
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
448.85
ų
Cell a
5.6630
Å
Cell b
10.2662
Å
Cell c
9.2944
Å
α angle
117.93
°
β angle
107.53
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2P2Pd5
Rb
4.00 · 22.2%
P
4.00 · 22.2%
Pd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.3161
eV/atom
Corrected total energy
-83.1279
eV
Raw total energy
-83.1279
eV

Electronic Structure

Indirect band gap
0.0068
eV
Direct band gap
0.1609
eV
DOS at Fermi level
4.7754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1867_spg15

Decomposition

Rb3P2Pd7 Rb2P2Pd3 PPd3

Computed at

2024-03-31 19:39:38

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: agm010035032).

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 agm010035032
data_agm010035032
_cell_length_a     5.66299
_cell_length_b     10.26625
_cell_length_c     9.29438
_cell_angle_alpha  117.92995
_cell_angle_beta   107.52699
_cell_angle_gamma  89.98299
_cell_volume       448.85110
_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 0.29587 0.06001 0.31633 1.00000
  Rb2 Rb 0.88320 0.57681 0.51623 1.00000
  Rb3 Rb 0.85912 0.91962 0.47868 1.00000
  Rb4 Rb 0.48202 0.43618 0.67872 1.00000
  P1 P 0.75274 0.35898 0.05381 1.00000
  P2 P 0.14078 0.56020 0.94359 1.00000
  P3 P 0.69374 0.93533 0.05169 1.00000
  P4 P 0.19677 0.13610 0.94040 1.00000
  Pd1 Pd 0.81702 0.00373 0.87463 1.00000
  Pd2 Pd 0.43889 0.49179 0.12079 1.00000
  Pd3 Pd 0.62614 0.20026 0.14676 1.00000
  Pd4 Pd 0.51005 0.72354 0.03521 1.00000
  Pd5 Pd 0.91392 0.58978 0.12043 1.00000
  Pd6 Pd 0.14546 0.32808 0.19163 1.00000
  Pd7 Pd 0.29233 0.90545 0.87438 1.00000
  Pd8 Pd 0.45307 0.16712 0.80264 1.00000
  Pd9 Pd 0.97888 0.29532 0.84789 1.00000
  Pd10 Pd 0.97300 0.77208 0.96023 1.00000
Get direct link