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RbHPdF6

Alexandria ALEX

Alex-ID: agm007668980 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbHPdF6
Alex-ID
agm007668980
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
147.16
ų
Cell a
5.3723
Å
Cell b
5.6564
Å
Cell c
5.4366
Å
α angle
95.19
°
β angle
115.66
°
γ angle
81.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHPdF6
Rb
1.00 · 11.1%
H
1.00 · 11.1%
Pd
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.0369
eV/atom
Corrected total energy
-36.2556
eV
Raw total energy
-36.2556
eV

Electronic Structure

Indirect band gap
1.0932
eV
Direct band gap
1.0999
eV
DOS at Fermi level
-0.0236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_706_spg1

Decomposition

RbHPdF6

Computed at

2024-05-04 06:01:44.932692

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: agm007668980).

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 agm007668980
data_agm007668980
_cell_length_a     5.37226
_cell_length_b     5.65636
_cell_length_c     5.43664
_cell_angle_alpha  95.19374
_cell_angle_beta   115.65960
_cell_angle_gamma  81.35708
_cell_volume       147.16231
_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 0.95840 0.03125 0.08182 1.00000
  H1 H 0.81297 0.49995 0.60916 1.00000
  Pd1 Pd 0.31914 0.49625 0.61751 1.00000
  F1 F 0.63626 0.63608 0.61466 1.00000
  F2 F 0.53122 0.43956 0.00339 1.00000
  F3 F 0.99961 0.35844 0.61552 1.00000
  F4 F 0.47861 0.18151 0.54170 1.00000
  F5 F 0.10547 0.54495 0.22802 1.00000
  F6 F 0.15851 0.81211 0.68817 1.00000
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