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RbF

Alexandria ALEX

Alex-ID: agm004444901 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbF
Alex-ID
agm004444901
Elements
2
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
511.03
ų
Cell a
10.8769
Å
Cell b
10.8769
Å
Cell c
4.3195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbF
Rb
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-2.7418
eV/atom
Corrected total energy
-62.9741
eV
Raw total energy
-62.9741
eV

Electronic Structure

Indirect band gap
3.6410
eV
Direct band gap
3.6623
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6907
μB

Additional Information

Prototype ID

AB_2798_spg123

Decomposition

RbF

Computed at

2022-05-30 05:18:44.277558

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: agm004444901).

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 agm004444901
data_agm004444901
_cell_length_a     10.87693
_cell_length_b     10.87693
_cell_length_c     4.31948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       511.02694
_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 0.84293 0.50000 0.50000 1.00000
  Rb2 Rb 0.15707 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.15707 0.50000 1.00000
  Rb4 Rb 0.50000 0.84293 0.50000 1.00000
  Rb5 Rb 0.80230 0.80230 0.00000 1.00000
  Rb6 Rb 0.80230 0.19770 0.00000 1.00000
  Rb7 Rb 0.19770 0.80230 0.00000 1.00000
  Rb8 Rb 0.19770 0.19770 0.00000 1.00000
  F1 F 0.70806 0.70806 0.50000 1.00000
  F2 F 0.70806 0.29194 0.50000 1.00000
  F3 F 0.29194 0.70806 0.50000 1.00000
  F4 F 0.29194 0.29194 0.50000 1.00000
  F5 F 0.64515 0.00000 0.00000 1.00000
  F6 F 0.35485 0.00000 0.00000 1.00000
  F7 F 0.00000 0.35485 0.00000 1.00000
  F8 F 0.00000 0.64515 0.00000 1.00000
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