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RbAsF5

Alexandria ALEX

Alex-ID: agm005753903 · Space group: C2/c (#15)

Basic Information

Formula
RbAsF5
Alex-ID
agm005753903
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
273.88
ų
Cell a
6.1227
Å
Cell b
6.1227
Å
Cell c
8.6395
Å
α angle
95.15
°
β angle
115.72
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAsF5
Rb
2.00 · 14.3%
As
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-2.5945
eV/atom
Corrected total energy
-61.7626
eV
Raw total energy
-61.7626
eV

Electronic Structure

Indirect band gap
0.0313
eV
Direct band gap
0.0355
eV
DOS at Fermi level
2.3650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_421_spg15

Decomposition

RbAsF6 RbAsF4

Computed at

2023-07-14 03:08:24.117032

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: agm005753903).

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 agm005753903
data_agm005753903
_cell_length_a     6.12268
_cell_length_b     6.12266
_cell_length_c     8.63950
_cell_angle_alpha  95.14691
_cell_angle_beta   115.72266
_cell_angle_gamma  105.12832
_cell_volume       273.88497
_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 0.74797 0.49797 0.25000 1.00000
  Rb2 Rb 0.25203 0.50203 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  F1 F 0.82290 0.13018 0.08788 1.00000
  F2 F 0.22183 0.80993 0.52057 1.00000
  F3 F 0.45769 0.26496 0.58788 1.00000
  F4 F 0.25395 0.00394 0.25001 1.00000
  F5 F 0.78935 0.70125 0.97943 1.00000
  F6 F 0.21065 0.29875 0.02057 1.00000
  F7 F 0.74605 0.99606 0.74999 1.00000
  F8 F 0.54231 0.73504 0.41212 1.00000
  F9 F 0.77817 0.19007 0.47943 1.00000
  F10 F 0.17710 0.86982 0.91212 1.00000
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