Navigation

HEAS Data Platform · Materials Science Database

RbPdF4

Alexandria ALEX

Alex-ID: agm030602652 · Space group: C2/m (#12)

Basic Information

Formula
RbPdF4
Alex-ID
agm030602652
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.98
ų
Cell a
7.6813
Å
Cell b
7.6813
Å
Cell c
7.5443
Å
α angle
62.85
°
β angle
117.15
°
γ angle
117.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPdF4
Rb
3.00 · 16.7%
Pd
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-2.1614
eV/atom
Corrected total energy
-74.4337
eV
Raw total energy
-74.4337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4196_spg166

Decomposition

PdF2 Rb2PdF6

Computed at

2024-12-17 21:11:44

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: agm030602652).

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 agm030602652
data_agm030602652
_cell_length_a     7.68131
_cell_length_b     7.68131
_cell_length_c     7.54426
_cell_angle_alpha  62.84707
_cell_angle_beta   117.15293
_cell_angle_gamma  117.87845
_cell_volume       332.98160
_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 0.62986 0.37014 0.39622 1.00000
  Rb2 Rb 0.37014 0.62986 0.60378 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  F1 F 0.27639 0.72361 0.10194 1.00000
  F2 F 0.87165 0.12835 0.55812 1.00000
  F3 F 0.88137 0.55587 0.14245 1.00000
  F4 F 0.27251 0.10062 0.72928 1.00000
  F5 F 0.44413 0.11863 0.14245 1.00000
  F6 F 0.89938 0.72749 0.72928 1.00000
  F7 F 0.72361 0.27639 0.89806 1.00000
  F8 F 0.12835 0.87165 0.44188 1.00000
  F9 F 0.11863 0.44413 0.85755 1.00000
  F10 F 0.72749 0.89938 0.27072 1.00000
  F11 F 0.55587 0.88137 0.85755 1.00000
  F12 F 0.10062 0.27251 0.27072 1.00000
Get direct link