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RbFe2HgBr6

Alexandria ALEX

Alex-ID: agm004945809 · Space group: C2/c (#15)

Basic Information

Formula
RbFe2HgBr6
Alex-ID
agm004945809
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
800.52
ų
Cell a
11.1449
Å
Cell b
11.1449
Å
Cell c
6.4660
Å
α angle
87.32
°
β angle
87.32
°
γ angle
87.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFe2HgBr6
Rb
2.00 · 10.0%
Fe
4.00 · 20.0%
Hg
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.6631
eV/atom
Corrected total energy
-69.8446
eV
Raw total energy
-69.8446
eV

Electronic Structure

Indirect band gap
0.0656
eV
Direct band gap
0.0656
eV
DOS at Fermi level
9.1703
Total magnetisation
18.0001
μB

Additional Information

Prototype ID

ABC2D6_643_spg15

Decomposition

RbFeBr4 FeBr2 Fe HgBr

Computed at

2023-01-10 23:48:23.451334

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: agm004945809).

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 agm004945809
data_agm004945809
_cell_length_a     11.14492
_cell_length_b     11.14492
_cell_length_c     6.46596
_cell_angle_alpha  87.31525
_cell_angle_beta   87.31525
_cell_angle_gamma  87.24662
_cell_volume       800.52451
_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 0.20879 0.79121 0.25000 1.00000
  Rb2 Rb 0.79121 0.20879 0.75000 1.00000
  Fe1 Fe 0.30030 0.14238 0.84231 1.00000
  Fe2 Fe 0.85762 0.69970 0.65769 1.00000
  Fe3 Fe 0.69970 0.85762 0.15769 1.00000
  Fe4 Fe 0.14238 0.30030 0.34231 1.00000
  Hg1 Hg 0.59459 0.40541 0.25000 1.00000
  Hg2 Hg 0.40541 0.59459 0.75000 1.00000
  Br1 Br 0.94125 0.29698 0.25123 1.00000
  Br2 Br 0.70302 0.05875 0.24877 1.00000
  Br3 Br 0.05875 0.70302 0.74877 1.00000
  Br4 Br 0.29698 0.94125 0.75123 1.00000
  Br5 Br 0.26590 0.12423 0.22797 1.00000
  Br6 Br 0.87577 0.73410 0.27203 1.00000
  Br7 Br 0.73410 0.87577 0.77203 1.00000
  Br8 Br 0.12423 0.26590 0.72797 1.00000
  Br9 Br 0.24728 0.47305 0.26057 1.00000
  Br10 Br 0.52695 0.75272 0.23943 1.00000
  Br11 Br 0.75272 0.52695 0.73943 1.00000
  Br12 Br 0.47305 0.24728 0.76057 1.00000
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