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RbFeBr4

Alexandria ALEX

Alex-ID: agm013469868 · Space group: P2_1/m (#11)

Basic Information

Formula
RbFeBr4
Alex-ID
agm013469868
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
519.43
ų
Cell a
6.6031
Å
Cell b
7.3510
Å
Cell c
11.8106
Å
α angle
89.90
°
β angle
89.71
°
γ angle
64.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFeBr4
Rb
2.00 · 16.7%
Fe
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.9553
eV/atom
Corrected total energy
-43.7076
eV
Raw total energy
-43.7076
eV

Electronic Structure

Indirect band gap
1.0664
eV
Direct band gap
1.1590
eV
DOS at Fermi level
-0.0162
Total magnetisation
9.9993
μB

Additional Information

Prototype ID

ABC4_278_spg63

Decomposition

RbFeBr4

Computed at

2025-02-23 08:12:19

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: agm013469868).

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 agm013469868
data_agm013469868
_cell_length_a     6.60311
_cell_length_b     7.35098
_cell_length_c     11.81061
_cell_angle_alpha  89.90004
_cell_angle_beta   89.71284
_cell_angle_gamma  64.96904
_cell_volume       519.43021
_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
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.46751 0.38874 0.75153 1.00000
  Fe2 Fe 0.53249 0.61126 0.24847 1.00000
  Br1 Br 0.77564 0.26398 0.25024 1.00000
  Br2 Br 0.40739 0.24479 0.91942 1.00000
  Br3 Br 0.41082 0.23958 0.58541 1.00000
  Br4 Br 0.58918 0.76042 0.41459 1.00000
  Br5 Br 0.59261 0.75521 0.08058 1.00000
  Br6 Br 0.15643 0.65882 0.24949 1.00000
  Br7 Br 0.84357 0.34118 0.75051 1.00000
  Br8 Br 0.22436 0.73602 0.74976 1.00000
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