Navigation

HEAS Data Platform · Materials Science Database

RbBF4

Alexandria ALEX

Alex-ID: agm005753946 · Space group: C2/c (#15)

Basic Information

Formula
RbBF4
Alex-ID
agm005753946
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.32
ų
Cell a
5.1503
Å
Cell b
5.1503
Å
Cell c
9.4815
Å
α angle
78.00
°
β angle
78.00
°
γ angle
63.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBF4
Rb
2.00 · 16.7%
B
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-3.3117
eV/atom
Corrected total energy
-66.3953
eV
Raw total energy
-66.3953
eV

Electronic Structure

Indirect band gap
7.3968
eV
Direct band gap
7.4651
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3666
μB

Additional Information

Prototype ID

ABC4_1267_spg15

Decomposition

RbBF4

Computed at

2023-07-27 05:30:25.580506

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: agm005753946).

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 agm005753946
data_agm005753946
_cell_length_a     5.15031
_cell_length_b     5.15031
_cell_length_c     9.48154
_cell_angle_alpha  78.00329
_cell_angle_beta   78.00330
_cell_angle_gamma  62.99543
_cell_volume       217.32257
_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 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  B1 B 0.19163 0.80837 0.75000 1.00000
  B2 B 0.80837 0.19163 0.25000 1.00000
  F1 F 0.83351 0.90851 0.24104 1.00000
  F2 F 0.38211 0.70086 0.62346 1.00000
  F3 F 0.61789 0.29914 0.37654 1.00000
  F4 F 0.90851 0.83351 0.74104 1.00000
  F5 F 0.09149 0.16649 0.25896 1.00000
  F6 F 0.29914 0.61789 0.87654 1.00000
  F7 F 0.70086 0.38211 0.12346 1.00000
  F8 F 0.16649 0.09149 0.75896 1.00000
Get direct link