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RbNaLiF3

Alexandria ALEX

Alex-ID: agm005023935 · Space group: C2/m (#12)

Basic Information

Formula
RbNaLiF3
Alex-ID
agm005023935
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.75
ų
Cell a
3.8688
Å
Cell b
7.1391
Å
Cell c
7.2234
Å
α angle
106.26
°
β angle
90.00
°
γ angle
105.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaLiF3
Rb
2.00 · 16.7%
Na
2.00 · 16.7%
Li
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-2.8981
eV/atom
Corrected total energy
-51.7019
eV
Raw total energy
-51.7019
eV

Electronic Structure

Indirect band gap
5.3739
eV
Direct band gap
5.5405
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD3_608_spg12

Decomposition

RbF NaF LiF

Computed at

2022-07-06 00:03:47.921893

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: agm005023935).

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 agm005023935
data_agm005023935
_cell_length_a     3.86881
_cell_length_b     7.13909
_cell_length_c     7.22343
_cell_angle_alpha  106.25661
_cell_angle_beta   90.00000
_cell_angle_gamma  105.72138
_cell_volume       183.74550
_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 0.35077 0.70153 0.92929 1.00000
  Rb2 Rb 0.64923 0.29847 0.07071 1.00000
  Na1 Na 0.65631 0.31263 0.56265 1.00000
  Na2 Na 0.34369 0.68737 0.43735 1.00000
  Li1 Li 0.00783 0.01565 0.29919 1.00000
  Li2 Li 0.99217 0.98435 0.70081 1.00000
  F1 F 0.85762 0.71525 0.22693 1.00000
  F2 F 0.83819 0.67637 0.64695 1.00000
  F3 F 0.50944 0.01887 0.28921 1.00000
  F4 F 0.16181 0.32363 0.35305 1.00000
  F5 F 0.49056 0.98113 0.71079 1.00000
  F6 F 0.14238 0.28475 0.77307 1.00000
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