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RbFe2HgCl6

Alexandria ALEX

Alex-ID: agm004946901 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbFe2HgCl6
Alex-ID
agm004946901
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
691.82
ų
Cell a
10.7766
Å
Cell b
10.7766
Å
Cell c
6.0013
Å
α angle
89.38
°
β angle
89.38
°
γ angle
83.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFe2HgCl6
Rb
2.00 · 10.0%
Fe
4.00 · 20.0%
Hg
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-1.2796
eV/atom
Corrected total energy
-77.1462
eV
Raw total energy
-77.1462
eV

Electronic Structure

Indirect band gap
0.0984
eV
Direct band gap
0.1041
eV
DOS at Fermi level
7.0845
Total magnetisation
18.0127
μB

Additional Information

Prototype ID

ABC2D6_762_spg15

Decomposition

Rb(FeCl3)2 Hg

Computed at

2022-07-22 07:40:52.972164

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: agm004946901).

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 agm004946901
data_agm004946901
_cell_length_a     10.77656
_cell_length_b     10.77656
_cell_length_c     6.00129
_cell_angle_alpha  89.37797
_cell_angle_beta   89.37797
_cell_angle_gamma  83.09297
_cell_volume       691.82367
_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 0.19893 0.80107 0.25000 1.00000
  Rb2 Rb 0.80107 0.19893 0.75000 1.00000
  Fe1 Fe 0.30731 0.14582 0.84191 1.00000
  Fe2 Fe 0.85418 0.69269 0.65809 1.00000
  Fe3 Fe 0.69269 0.85418 0.15809 1.00000
  Fe4 Fe 0.14582 0.30731 0.34191 1.00000
  Hg1 Hg 0.57100 0.42900 0.25000 1.00000
  Hg2 Hg 0.42900 0.57100 0.75000 1.00000
  Cl1 Cl 0.95870 0.25945 0.25639 1.00000
  Cl2 Cl 0.74055 0.04130 0.24361 1.00000
  Cl3 Cl 0.04130 0.74055 0.74361 1.00000
  Cl4 Cl 0.25945 0.95870 0.75639 1.00000
  Cl5 Cl 0.29557 0.14608 0.23299 1.00000
  Cl6 Cl 0.85392 0.70443 0.26701 1.00000
  Cl7 Cl 0.70443 0.85392 0.76701 1.00000
  Cl8 Cl 0.14608 0.29557 0.73299 1.00000
  Cl9 Cl 0.20388 0.48784 0.24728 1.00000
  Cl10 Cl 0.51216 0.79612 0.25272 1.00000
  Cl11 Cl 0.79612 0.51216 0.75272 1.00000
  Cl12 Cl 0.48784 0.20388 0.74728 1.00000
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