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Rb2PBrF6

Alexandria ALEX

Alex-ID: agm004954652 · Space group: C2/m (#12)

Basic Information

Formula
Rb2PBrF6
Alex-ID
agm004954652
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.25
ų
Cell a
8.2516
Å
Cell b
8.1296
Å
Cell c
8.2478
Å
α angle
40.88
°
β angle
38.48
°
γ angle
40.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PBrF6
Rb
2.00 · 20.0%
P
1.00 · 10.0%
Br
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-2.8292
eV/atom
Corrected total energy
-45.8328
eV
Raw total energy
-45.8328
eV

Electronic Structure

Indirect band gap
4.1515
eV
Direct band gap
4.2345
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0853
μB

Additional Information

Prototype ID

ABC2D6_851_spg12

Decomposition

RbPF6 RbBr

Computed at

2022-07-23 06:58:02.974127

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: agm004954652).

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 agm004954652
data_agm004954652
_cell_length_a     8.25162
_cell_length_b     8.12959
_cell_length_c     8.24778
_cell_angle_alpha  40.87577
_cell_angle_beta   38.47848
_cell_angle_gamma  40.90528
_cell_volume       206.24518
_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 0.54640 0.56170 0.28169 1.00000
  Rb2 Rb 0.08578 0.07049 0.82129 1.00000
  P1 P 0.31618 0.31619 0.05152 1.00000
  Br1 Br 0.81607 0.81612 0.55152 1.00000
  F1 F 0.42007 0.32071 0.15539 1.00000
  F2 F 0.20281 0.07923 0.36468 1.00000
  F3 F 0.00383 0.55370 0.16389 1.00000
  F4 F 0.42962 0.55312 0.73835 1.00000
  F5 F 0.62855 0.07864 0.93922 1.00000
  F6 F 0.21228 0.31170 0.94765 1.00000
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