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RbFeHgF6

Alexandria ALEX

Alex-ID: agm067510690 · Space group: P-31c (#163)

Basic Information

Formula
RbFeHgF6
Alex-ID
agm067510690
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
346.77
ų
Cell a
5.8780
Å
Cell b
5.8780
Å
Cell c
11.5895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFeHgF6
Rb
2.00 · 11.1%
Fe
2.00 · 11.1%
Hg
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5283
eV/atom
Corrected total energy
-82.1386
eV
Raw total energy
-76.6726
eV

Electronic Structure

Indirect band gap
3.0502
eV
Direct band gap
3.1026
eV
DOS at Fermi level
0.0000
Total magnetisation
9.7847
μB

Additional Information

Prototype ID

ABCD6_647_spg15

Decomposition

RbFeHgF6

Computed at

2025-01-17 23:16:40

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: agm067510690).

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 agm067510690
data_agm067510690
_cell_length_a     5.87796
_cell_length_b     5.87796
_cell_length_c     11.58945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       346.77442
_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 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 0.66667 0.33333 0.75000 1.00000
  Hg1 Hg 0.66667 0.33333 0.25000 1.00000
  Hg2 Hg 0.33333 0.66667 0.75000 1.00000
  F1 F 0.59740 0.64494 0.15357 1.00000
  F2 F 0.04754 0.40260 0.15357 1.00000
  F3 F 0.40260 0.04754 0.65357 1.00000
  F4 F 0.95246 0.59740 0.84643 1.00000
  F5 F 0.35506 0.40260 0.34643 1.00000
  F6 F 0.04754 0.64494 0.34643 1.00000
  F7 F 0.64494 0.04754 0.84643 1.00000
  F8 F 0.59740 0.95246 0.34643 1.00000
  F9 F 0.95246 0.35506 0.65357 1.00000
  F10 F 0.35506 0.95246 0.15357 1.00000
  F11 F 0.64494 0.59740 0.65357 1.00000
  F12 F 0.40260 0.35506 0.84643 1.00000
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