Navigation

HEAS Data Platform · Materials Science Database

Pd2RhF6

Alexandria ALEX

Alex-ID: agm005772718 · Space group: C2/m (#12)

Basic Information

Formula
Pd2RhF6
Alex-ID
agm005772718
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.66
ų
Cell a
3.1707
Å
Cell b
5.3074
Å
Cell c
9.1490
Å
α angle
65.67
°
β angle
80.02
°
γ angle
72.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2RhF6
Pd
2.00 · 22.2%
Rh
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2264
eV/atom
Formation energy
-1.3247
eV/atom
Corrected total energy
-38.1827
eV
Raw total energy
-38.1827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.0899
Total magnetisation
3.0211
μB

Additional Information

Prototype ID

AB2C6_958_spg12

Decomposition

RhF3 Pd PdF2

Computed at

2023-07-07 04:42:57.822388

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: agm005772718).

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 agm005772718
data_agm005772718
_cell_length_a     3.17072
_cell_length_b     5.30739
_cell_length_c     9.14900
_cell_angle_alpha  65.66820
_cell_angle_beta   80.02153
_cell_angle_gamma  72.62122
_cell_volume       133.65865
_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
  Pd1 Pd 0.21409 0.73751 0.83433 1.00000
  Pd2 Pd 0.78591 0.26249 0.16567 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  F1 F 0.63606 0.70628 0.02161 1.00000
  F2 F 0.36394 0.29372 0.97839 1.00000
  F3 F 0.95142 0.81500 0.28218 1.00000
  F4 F 0.37232 0.67852 0.57685 1.00000
  F5 F 0.04858 0.18500 0.71782 1.00000
  F6 F 0.62768 0.32148 0.42315 1.00000
Get direct link