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RbFeBr3

Alexandria ALEX

Alex-ID: agm003064571 · Space group: P-1 (#2)

Basic Information

Formula
RbFeBr3
Alex-ID
agm003064571
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
368.80
ų
Cell a
8.0353
Å
Cell b
7.5868
Å
Cell c
6.7894
Å
α angle
98.15
°
β angle
82.64
°
γ angle
115.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFeBr3
Rb
2.00 · 20.0%
Fe
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-0.9921
eV/atom
Corrected total energy
-38.8183
eV
Raw total energy
-38.8183
eV

Electronic Structure

Indirect band gap
0.2866
eV
Direct band gap
0.3637
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_2086_spg2

Decomposition

Rb3(FeBr4)2 RbFeBr4 Fe

Computed at

2016-04-27 18:21:36

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: agm003064571).

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 agm003064571
data_agm003064571
_cell_length_a     8.03528
_cell_length_b     7.58681
_cell_length_c     6.78935
_cell_angle_alpha  98.15485
_cell_angle_beta   82.64126
_cell_angle_gamma  115.48388
_cell_volume       368.80324
_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 0.04354 0.70762 0.24997 1.00000
  Rb2 Rb 0.31310 0.22718 0.86286 1.00000
  Fe1 Fe 0.65514 0.86214 0.90120 1.00000
  Fe2 Fe 0.70114 0.07284 0.21070 1.00000
  Br1 Br 0.75767 0.21182 0.87388 1.00000
  Br2 Br 0.44402 0.15175 0.34547 1.00000
  Br3 Br 0.01443 0.24078 0.30791 1.00000
  Br4 Br 0.34186 0.69367 0.80408 1.00000
  Br5 Br 0.59851 0.72313 0.23812 1.00000
  Br6 Br 0.91248 0.78339 0.76709 1.00000
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