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RbLi4F8

Alexandria ALEX

Alex-ID: agm097417849 · Space group: P1 (#1)

Basic Information

Formula
RbLi4F8
Alex-ID
agm097417849
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.98
ų
Cell a
3.8781
Å
Cell b
6.6578
Å
Cell c
7.6259
Å
α angle
120.62
°
β angle
86.34
°
γ angle
86.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi4F8
Rb
1.00 · 7.7%
Li
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-2.4356
eV/atom
Corrected total energy
-51.6500
eV
Raw total energy
-51.6500
eV

Electronic Structure

Indirect band gap
0.4352
eV
Direct band gap
0.4765
eV
DOS at Fermi level
0.1766
Total magnetisation
3.0426
μB

Additional Information

Prototype ID

AB4C8_1764_spg1

Decomposition

RbF3 RbF5 LiF

Computed at

2025-06-16 10:59:20

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: agm097417849).

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 agm097417849
data_agm097417849
_cell_length_a     3.87807
_cell_length_b     6.65775
_cell_length_c     7.62591
_cell_angle_alpha  120.61885
_cell_angle_beta   86.34110
_cell_angle_gamma  86.21228
_cell_volume       167.98027
_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 0.42077 0.00521 0.89330 1.00000
  Li1 Li 0.80007 0.12985 0.42114 1.00000
  Li2 Li 0.90652 0.51970 0.91518 1.00000
  Li3 Li 0.18682 0.50748 0.45771 1.00000
  Li4 Li 0.35255 0.79965 0.23217 1.00000
  F1 F 0.85687 0.82349 0.17358 1.00000
  F2 F 0.67634 0.45837 0.50561 1.00000
  F3 F 0.89036 0.14755 0.68288 1.00000
  F4 F 0.21511 0.84677 0.50251 1.00000
  F5 F 0.29607 0.15949 0.33263 1.00000
  F6 F 0.51328 0.46475 0.19253 1.00000
  F7 F 0.97793 0.64949 0.74479 1.00000
  F8 F 0.40731 0.48821 0.94599 1.00000
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