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RbHPtF6

Alexandria ALEX

Alex-ID: agm007668989 · Space group: P1 (#1)

Basic Information

Formula
RbHPtF6
Alex-ID
agm007668989
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
148.55
ų
Cell a
5.3533
Å
Cell b
5.4261
Å
Cell c
5.7589
Å
α angle
80.31
°
β angle
84.92
°
γ angle
64.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHPtF6
Rb
1.00 · 11.1%
H
1.00 · 11.1%
Pt
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-2.0782
eV/atom
Corrected total energy
-37.5226
eV
Raw total energy
-37.5226
eV

Electronic Structure

Indirect band gap
1.4974
eV
Direct band gap
1.5386
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_145_spg5

Decomposition

Rb2PtF6 HF PtF4

Computed at

2024-03-06 01:56:13.252766

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: agm007668989).

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 agm007668989
data_agm007668989
_cell_length_a     5.35331
_cell_length_b     5.42606
_cell_length_c     5.75893
_cell_angle_alpha  80.31465
_cell_angle_beta   84.91644
_cell_angle_gamma  64.29373
_cell_volume       148.55466
_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 0.08637 0.03759 0.96721 1.00000
  H1 H 0.60887 0.18774 0.49996 1.00000
  Pt1 Pt 0.61680 0.68123 0.50401 1.00000
  F1 F 0.60887 0.36860 0.36780 1.00000
  F2 F 0.01266 0.46129 0.56678 1.00000
  F3 F 0.62091 0.99612 0.63776 1.00000
  F4 F 0.53927 0.52027 0.81950 1.00000
  F5 F 0.21742 0.90318 0.44946 1.00000
  F6 F 0.68879 0.84379 0.18743 1.00000
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