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Rb3F5

Alexandria ALEX

Alex-ID: agm101019691 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Rb3F5
Alex-ID
agm101019691
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
320.14
ų
Cell a
4.5848
Å
Cell b
4.5848
Å
Cell c
17.6175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3F5
Rb
6.00 · 37.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
-2.2012
eV/atom
Corrected total energy
-55.2294
eV
Raw total energy
-55.2294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
19.3278
Total magnetisation
-4.1978
μB

Additional Information

Prototype ID

A3B5_1845_spg194

Decomposition

RbF3 RbF

Computed at

2025-04-06 18:37:25

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: agm101019691).

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 agm101019691
data_agm101019691
_cell_length_a     4.58480
_cell_length_b     4.58480
_cell_length_c     17.61747
_cell_angle_alpha  90.00072
_cell_angle_beta   89.99928
_cell_angle_gamma  59.82251
_cell_volume       320.13730
_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 0.67127 0.66645 0.35150 1.00000
  Rb2 Rb 0.33355 0.32873 0.85150 1.00000
  Rb3 Rb 0.33407 0.32914 0.64865 1.00000
  Rb4 Rb 0.67086 0.66593 0.14865 1.00000
  Rb5 Rb 0.00230 0.99669 0.00010 1.00000
  Rb6 Rb 0.00331 0.99770 0.50010 1.00000
  F1 F 0.66884 0.66222 0.93578 1.00000
  F2 F 0.33778 0.33116 0.43578 1.00000
  F3 F 0.33638 0.33015 0.06450 1.00000
  F4 F 0.66985 0.66362 0.56450 1.00000
  F5 F 0.33067 0.82964 0.75005 1.00000
  F6 F 0.83444 0.32602 0.75007 1.00000
  F7 F 0.83326 0.82863 0.75011 1.00000
  F8 F 0.67398 0.16556 0.25007 1.00000
  F9 F 0.17036 0.66933 0.25005 1.00000
  F10 F 0.17137 0.16674 0.25011 1.00000
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