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RbF6

Alexandria ALEX

Alex-ID: agm096947673 · Space group: P1 (#1)

Basic Information

Formula
RbF6
Alex-ID
agm096947673
Elements
2
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.96
ų
Cell a
5.5598
Å
Cell b
3.6917
Å
Cell c
5.6780
Å
α angle
84.38
°
β angle
90.77
°
γ angle
89.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbF6
Rb
1.00 · 14.3%
F
6.00 · 85.7%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-1.1467
eV/atom
Corrected total energy
-17.5181
eV
Raw total energy
-17.5181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
3.2939
Total magnetisation
-0.2089
μB

Additional Information

Prototype ID

AB6_364_spg12

Decomposition

RbF8 RbF5

Computed at

2025-04-18 02:11:53

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: agm096947673).

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 agm096947673
data_agm096947673
_cell_length_a     5.55984
_cell_length_b     3.69166
_cell_length_c     5.67801
_cell_angle_alpha  84.37865
_cell_angle_beta   90.77010
_cell_angle_gamma  89.16390
_cell_volume       115.95552
_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 0.00836 0.50717 0.02135 1.00000
  F1 F 0.99475 0.75557 0.51426 1.00000
  F2 F 0.99416 0.25013 0.53271 1.00000
  F3 F 0.50724 0.76573 0.99019 1.00000
  F4 F 0.51058 0.26287 0.97989 1.00000
  F5 F 0.49333 0.03943 0.52033 1.00000
  F6 F 0.49159 0.41909 0.44127 1.00000
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