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Rb(FeCl3)2

Alexandria ALEX

Alex-ID: agm003500545 · Space group: C2/c (#15)

Basic Information

Formula
Rb(FeCl3)2
Alex-ID
agm003500545
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
620.74
ų
Cell a
6.3151
Å
Cell b
9.9555
Å
Cell c
9.9555
Å
α angle
93.62
°
β angle
85.61
°
γ angle
85.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(FeCl3)2
Rb
2.00 · 11.1%
Fe
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.4476
eV/atom
Corrected total energy
-76.8889
eV
Raw total energy
-76.8889
eV

Electronic Structure

Indirect band gap
0.1103
eV
Direct band gap
0.1167
eV
DOS at Fermi level
7.3536
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C6_981_spg15

Decomposition

Rb(FeCl3)2

Computed at

2022-02-23 23:34:45.461855

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: agm003500545).

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 agm003500545
data_agm003500545
_cell_length_a     6.31513
_cell_length_b     9.95550
_cell_length_c     9.95550
_cell_angle_alpha  93.61577
_cell_angle_beta   85.61192
_cell_angle_gamma  85.61192
_cell_volume       620.74458
_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 0.25000 0.13169 0.86831 1.00000
  Rb2 Rb 0.75000 0.86831 0.13169 1.00000
  Fe1 Fe 0.26383 0.63158 0.77954 1.00000
  Fe2 Fe 0.23617 0.22046 0.36842 1.00000
  Fe3 Fe 0.73617 0.36842 0.22046 1.00000
  Fe4 Fe 0.76383 0.77954 0.63158 1.00000
  Cl1 Cl 0.42244 0.71961 0.59164 1.00000
  Cl2 Cl 0.07756 0.40836 0.28039 1.00000
  Cl3 Cl 0.57756 0.28039 0.40836 1.00000
  Cl4 Cl 0.92244 0.59164 0.71961 1.00000
  Cl5 Cl 0.91986 0.81617 0.43601 1.00000
  Cl6 Cl 0.58014 0.56399 0.18383 1.00000
  Cl7 Cl 0.08014 0.18383 0.56399 1.00000
  Cl8 Cl 0.41986 0.43601 0.81617 1.00000
  Cl9 Cl 0.23381 0.79028 0.94922 1.00000
  Cl10 Cl 0.26619 0.05078 0.20972 1.00000
  Cl11 Cl 0.76619 0.20972 0.05078 1.00000
  Cl12 Cl 0.73381 0.94922 0.79028 1.00000
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