Navigation

HEAS Data Platform · Materials Science Database

Rb2Li3F5

Alexandria ALEX

Alex-ID: agm005608609 · Space group: Ibam (#72)

Basic Information

Formula
Rb2Li3F5
Alex-ID
agm005608609
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
350.25
ų
Cell a
5.6003
Å
Cell b
9.1758
Å
Cell c
9.1758
Å
α angle
115.22
°
β angle
72.20
°
γ angle
72.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Li3F5
Rb
4.00 · 20.0%
Li
6.00 · 30.0%
F
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-3.0239
eV/atom
Corrected total energy
-90.0360
eV
Raw total energy
-90.0360
eV

Electronic Structure

Indirect band gap
5.5529
eV
Direct band gap
5.5529
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4279
μB

Additional Information

Prototype ID

A2B3C5_285_spg72

Decomposition

LiF RbF

Computed at

2023-06-24 20:58:04.090665

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: agm005608609).

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 agm005608609
data_agm005608609
_cell_length_a     5.60034
_cell_length_b     9.17578
_cell_length_c     9.17578
_cell_angle_alpha  115.22282
_cell_angle_beta   72.19653
_cell_angle_gamma  72.19652
_cell_volume       350.24830
_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 0.17439 0.50279 0.14864 1.00000
  Rb2 Rb 0.67439 0.14864 0.50279 1.00000
  Rb3 Rb 0.82561 0.49721 0.85136 1.00000
  Rb4 Rb 0.32561 0.85136 0.49721 1.00000
  Li1 Li 0.34606 0.61270 0.69449 1.00000
  Li2 Li 0.84606 0.69449 0.61270 1.00000
  Li3 Li 0.65394 0.38730 0.30551 1.00000
  Li4 Li 0.15394 0.30551 0.38730 1.00000
  Li5 Li 0.25000 0.00004 0.99996 1.00000
  Li6 Li 0.75000 0.99996 0.00004 1.00000
  F1 F 0.33144 0.50577 0.83113 1.00000
  F2 F 0.83144 0.83113 0.50577 1.00000
  F3 F 0.66856 0.49423 0.16887 1.00000
  F4 F 0.16856 0.16887 0.49423 1.00000
  F5 F 0.15581 0.87390 0.81481 1.00000
  F6 F 0.84419 0.12610 0.18519 1.00000
  F7 F 0.75000 0.50003 0.49997 1.00000
  F8 F 0.25000 0.49997 0.50003 1.00000
  F9 F 0.34419 0.18519 0.12610 1.00000
  F10 F 0.65581 0.81481 0.87390 1.00000
Get direct link