Rb2(PdCl3)3

Alexandria ALEX

Alex-ID: agm005608013 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Rb2(PdCl3)3

Alex-ID

agm005608013

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

896.10

Å³

Cell a

10.2225

Cell b

10.4143

Cell c

10.4143

α angle

117.80

β angle

102.12

γ angle

102.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2(PdCl3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.1083

eV/atom

Formation energy

-1.1967

eV/atom

Corrected total energy

-91.1050

Raw total energy

-91.1050

Electronic Structure

Indirect band gap

0.0043

Direct band gap

0.0050

DOS at Fermi level

17.7086

Total magnetisation

2.2141

μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

Rb2PdCl5 PdCl2

Computed at

2023-06-14 01:39:35.287697

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: agm005608013).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005608013
data_agm005608013
_cell_length_a     10.22248
_cell_length_b     10.41433
_cell_length_c     10.41433
_cell_angle_alpha  117.79716
_cell_angle_beta   102.11977
_cell_angle_gamma  102.11977
_cell_volume       896.10261
_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 0.18665 0.56811 0.23623 1.00000
  Rb2 Rb 0.81335 0.76377 0.43189 1.00000
  Rb3 Rb 0.81335 0.43189 0.76377 1.00000
  Rb4 Rb 0.18665 0.23623 0.56811 1.00000
  Pd1 Pd 0.35470 0.14978 0.14978 1.00000
  Pd2 Pd 0.64530 0.85022 0.85022 1.00000
  Pd3 Pd 0.66572 0.04919 0.25650 1.00000
  Pd4 Pd 0.33428 0.74350 0.95081 1.00000
  Pd5 Pd 0.33428 0.95081 0.74350 1.00000
  Pd6 Pd 0.66572 0.25650 0.04919 1.00000
  Cl1 Cl 0.50000 0.18941 0.81059 1.00000
  Cl2 Cl 0.15584 0.48357 0.88746 1.00000
  Cl3 Cl 0.15584 0.88746 0.48357 1.00000
  Cl4 Cl 0.84416 0.51643 0.11254 1.00000
  Cl5 Cl 0.78285 0.70227 0.70227 1.00000
  Cl6 Cl 0.21715 0.29773 0.29773 1.00000
  Cl7 Cl 0.51963 0.37074 0.18093 1.00000
  Cl8 Cl 0.48037 0.81907 0.62926 1.00000
  Cl9 Cl 0.48037 0.62926 0.81907 1.00000
  Cl10 Cl 0.51963 0.18093 0.37074 1.00000
  Cl11 Cl 0.20027 0.72363 0.72363 1.00000
  Cl12 Cl 0.78258 0.91117 0.09796 1.00000
  Cl13 Cl 0.78258 0.09796 0.91117 1.00000
  Cl14 Cl 0.21742 0.08883 0.90204 1.00000
  Cl15 Cl 0.21742 0.90204 0.08883 1.00000
  Cl16 Cl 0.50000 0.81059 0.18941 1.00000
  Cl17 Cl 0.79973 0.27637 0.27637 1.00000
  Cl18 Cl 0.84416 0.11254 0.51643 1.00000

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