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Rb2PF8

Alexandria ALEX

Alex-ID: agm047706785 · Space group: P-1 (#2)

Basic Information

Formula
Rb2PF8
Alex-ID
agm047706785
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
210.39
ų
Cell a
4.7366
Å
Cell b
5.3488
Å
Cell c
8.7586
Å
α angle
98.55
°
β angle
105.35
°
γ angle
93.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PF8
Rb
2.00 · 18.2%
P
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-2.8460
eV/atom
Corrected total energy
-50.0158
eV
Raw total energy
-50.0157
eV

Electronic Structure

Indirect band gap
1.4078
eV
Direct band gap
1.4204
eV
DOS at Fermi level
-0.0004
Total magnetisation
1.0009
μB

Additional Information

Prototype ID

AB2C8_941_spg2

Decomposition

RbF3 RbPF6 RbF

Computed at

2024-12-10 20:03:45

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: agm047706785).

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 agm047706785
data_agm047706785
_cell_length_a     4.73660
_cell_length_b     5.34875
_cell_length_c     8.75865
_cell_angle_alpha  98.54904
_cell_angle_beta   105.35191
_cell_angle_gamma  93.59849
_cell_volume       210.38721
_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 0.75193 0.39734 0.21893 1.00000
  Rb2 Rb 0.24807 0.60266 0.78107 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  F1 F 0.60943 0.90738 0.33953 1.00000
  F2 F 0.73431 0.83334 0.60308 1.00000
  F3 F 0.39057 0.09262 0.66047 1.00000
  F4 F 0.85478 0.62667 0.97020 1.00000
  F5 F 0.26569 0.16666 0.39692 1.00000
  F6 F 0.74863 0.24742 0.55154 1.00000
  F7 F 0.25137 0.75258 0.44846 1.00000
  F8 F 0.14522 0.37333 0.02980 1.00000
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