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RbLi2ClF2

Alexandria ALEX

Alex-ID: agm004746629 · Space group: P2_1/m (#11)

Basic Information

Formula
RbLi2ClF2
Alex-ID
agm004746629
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
243.60
ų
Cell a
5.2730
Å
Cell b
6.3029
Å
Cell c
7.6233
Å
α angle
105.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2ClF2
Rb
2.00 · 16.7%
Li
4.00 · 33.3%
Cl
2.00 · 16.7%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-2.7159
eV/atom
Corrected total energy
-50.3711
eV
Raw total energy
-50.3711
eV

Electronic Structure

Indirect band gap
5.8162
eV
Direct band gap
5.8162
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1197
μB

Additional Information

Prototype ID

ABC2D2_209_spg11

Decomposition

RbCl LiF

Computed at

2022-07-12 01:29:20.846205

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: agm004746629).

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 agm004746629
data_agm004746629
_cell_length_a     5.27299
_cell_length_b     6.30288
_cell_length_c     7.62332
_cell_angle_alpha  105.95721
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.59857
_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 0.75000 0.33730 0.65599 1.00000
  Rb2 Rb 0.25000 0.66270 0.34401 1.00000
  Li1 Li 0.50380 0.14068 0.20308 1.00000
  Li2 Li 0.99620 0.14068 0.20308 1.00000
  Li3 Li 0.00380 0.85932 0.79692 1.00000
  Li4 Li 0.49620 0.85932 0.79692 1.00000
  Cl1 Cl 0.25000 0.18696 0.94597 1.00000
  Cl2 Cl 0.75000 0.81304 0.05403 1.00000
  F1 F 0.25000 0.10663 0.35150 1.00000
  F2 F 0.25000 0.65874 0.70641 1.00000
  F3 F 0.75000 0.89337 0.64850 1.00000
  F4 F 0.75000 0.34126 0.29359 1.00000
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