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RbSbF6

Alexandria ALEX

Alex-ID: agm090063526 · Space group: C222_1 (#20)

Basic Information

Formula
RbSbF6
Alex-ID
agm090063526
Elements
3
Sites
16
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
354.44
ų
Cell a
5.9091
Å
Cell b
5.9091
Å
Cell c
11.5282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSbF6
Rb
2.00 · 12.5%
Sb
2.00 · 12.5%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.9253
eV/atom
Corrected total energy
-74.0313
eV
Raw total energy
-74.0313
eV

Electronic Structure

Indirect band gap
5.1461
eV
Direct band gap
5.1759
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2810
μB

Additional Information

Prototype ID

ABC6_38_spg194

Decomposition

RbSbF6

Computed at

2025-03-15 05:38:26

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: agm090063526).

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 agm090063526
data_agm090063526
_cell_length_a     5.90912
_cell_length_b     5.90912
_cell_length_c     11.52815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.29443
_cell_volume       354.44289
_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 0.50617 0.50617 0.50000 1.00000
  Rb2 Rb 0.49383 0.49383 0.00000 1.00000
  Sb1 Sb 0.15961 0.84039 0.75000 1.00000
  Sb2 Sb 0.84039 0.15961 0.25000 1.00000
  F1 F 0.41994 0.10061 0.65489 1.00000
  F2 F 0.84580 0.89873 0.34751 1.00000
  F3 F 0.58006 0.89939 0.15489 1.00000
  F4 F 0.15420 0.10127 0.84751 1.00000
  F5 F 0.10061 0.41994 0.34511 1.00000
  F6 F 0.89873 0.84580 0.65249 1.00000
  F7 F 0.89939 0.58006 0.84511 1.00000
  F8 F 0.10127 0.15420 0.15249 1.00000
  F9 F 0.16693 0.58075 0.65210 1.00000
  F10 F 0.58075 0.16693 0.34790 1.00000
  F11 F 0.83307 0.41925 0.15210 1.00000
  F12 F 0.41925 0.83307 0.84790 1.00000
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