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RbFe2BiCl8

Alexandria ALEX

Alex-ID: agm004885950 · Space group: C2/m (#12)

Basic Information

Formula
RbFe2BiCl8
Alex-ID
agm004885950
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.65
ų
Cell a
6.5485
Å
Cell b
6.5485
Å
Cell c
9.8837
Å
α angle
85.83
°
β angle
85.83
°
γ angle
69.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFe2BiCl8
Rb
1.00 · 8.3%
Fe
2.00 · 16.7%
Bi
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-1.3890
eV/atom
Corrected total energy
-48.4723
eV
Raw total energy
-48.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
11.0092
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D8_445_spg12

Decomposition

FeCl2 RbBiCl4

Computed at

2022-12-23 07:22:09.149129

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: agm004885950).

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 agm004885950
data_agm004885950
_cell_length_a     6.54848
_cell_length_b     6.54848
_cell_length_c     9.88370
_cell_angle_alpha  85.83396
_cell_angle_beta   85.83396
_cell_angle_gamma  69.58077
_cell_volume       395.64928
_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 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.62031 0.62031 0.21886 1.00000
  Fe2 Fe 0.37969 0.37969 0.78114 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75610 0.26175 0.79302 1.00000
  Cl2 Cl 0.74500 0.74500 0.01626 1.00000
  Cl3 Cl 0.69982 0.69982 0.41776 1.00000
  Cl4 Cl 0.30018 0.30018 0.58224 1.00000
  Cl5 Cl 0.25500 0.25500 0.98374 1.00000
  Cl6 Cl 0.26175 0.75610 0.79302 1.00000
  Cl7 Cl 0.73825 0.24390 0.20698 1.00000
  Cl8 Cl 0.24390 0.73825 0.20698 1.00000
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