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RbIn(FeBr3)2

Alexandria ALEX

Alex-ID: agm004945802 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbIn(FeBr3)2
Alex-ID
agm004945802
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
744.62
ų
Cell a
10.0196
Å
Cell b
10.0196
Å
Cell c
7.6710
Å
α angle
100.35
°
β angle
100.35
°
γ angle
85.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn(FeBr3)2
Rb
2.00 · 10.0%
In
2.00 · 10.0%
Fe
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.7188
eV/atom
Corrected total energy
-75.7747
eV
Raw total energy
-75.7747
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0279
eV
DOS at Fermi level
21.0255
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2D6_561_spg15

Decomposition

RbInBr4 Fe FeBr2

Computed at

2022-07-22 16:29:01.982526

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: agm004945802).

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 agm004945802
data_agm004945802
_cell_length_a     10.01963
_cell_length_b     10.01963
_cell_length_c     7.67104
_cell_angle_alpha  100.35188
_cell_angle_beta   100.35188
_cell_angle_gamma  85.87017
_cell_volume       744.62280
_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 0.18139 0.81861 0.25000 1.00000
  Rb2 Rb 0.81861 0.18139 0.75000 1.00000
  In1 In 0.60116 0.39884 0.25000 1.00000
  In2 In 0.39884 0.60116 0.75000 1.00000
  Fe1 Fe 0.29556 0.12496 0.75569 1.00000
  Fe2 Fe 0.87504 0.70444 0.74431 1.00000
  Fe3 Fe 0.70444 0.87504 0.24431 1.00000
  Fe4 Fe 0.12496 0.29556 0.25569 1.00000
  Br1 Br 0.90308 0.39145 0.15971 1.00000
  Br2 Br 0.60855 0.09692 0.34029 1.00000
  Br3 Br 0.09692 0.60855 0.84029 1.00000
  Br4 Br 0.39145 0.90308 0.65971 1.00000
  Br5 Br 0.17417 0.11014 0.00866 1.00000
  Br6 Br 0.88986 0.82583 0.49134 1.00000
  Br7 Br 0.82583 0.88986 0.99134 1.00000
  Br8 Br 0.11014 0.17417 0.50866 1.00000
  Br9 Br 0.28911 0.46944 0.32980 1.00000
  Br10 Br 0.53056 0.71089 0.17020 1.00000
  Br11 Br 0.71089 0.53056 0.67020 1.00000
  Br12 Br 0.46944 0.28911 0.82980 1.00000
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