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Rb2Pd(ClF2)2

Alexandria ALEX

Alex-ID: agm004565670 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Pd(ClF2)2
Alex-ID
agm004565670
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.12
ų
Cell a
6.3894
Å
Cell b
6.3894
Å
Cell c
6.3894
Å
α angle
98.17
°
β angle
115.40
°
γ angle
115.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pd(ClF2)2
Rb
2.00 · 22.2%
Pd
1.00 · 11.1%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-2.1091
eV/atom
Corrected total energy
-34.2996
eV
Raw total energy
-34.2996
eV

Electronic Structure

Indirect band gap
1.4707
eV
Direct band gap
1.4707
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Rb2PdF6 Rb2PdCl6

Computed at

2022-06-19 13:25:49.112560

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: agm004565670).

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 agm004565670
data_agm004565670
_cell_length_a     6.38941
_cell_length_b     6.38941
_cell_length_c     6.38941
_cell_angle_alpha  98.17179
_cell_angle_beta   115.39962
_cell_angle_gamma  115.39962
_cell_volume       195.11708
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.50000 0.25000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.72191 0.72191 1.00000
  Cl2 Cl 1.00000 0.27809 0.27809 1.00000
  F1 F 0.00000 0.79612 0.20388 1.00000
  F2 F 0.59225 0.79612 0.79612 1.00000
  F3 F 0.00000 0.20388 0.79612 1.00000
  F4 F 0.40775 0.20388 0.20388 1.00000
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