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RbHgF4

Alexandria ALEX

Alex-ID: agm030601413 · Space group: R-3m (#166)

Basic Information

Formula
RbHgF4
Alex-ID
agm030601413
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
369.85
ų
Cell a
7.7351
Å
Cell b
7.7351
Å
Cell c
7.7351
Å
α angle
66.02
°
β angle
66.02
°
γ angle
66.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHgF4
Rb
3.00 · 16.7%
Hg
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-2.0125
eV/atom
Corrected total energy
-57.2568
eV
Raw total energy
-57.2568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9029
Total magnetisation
1.0256
μB

Additional Information

Prototype ID

ABC4_4232_spg2

Decomposition

RbHgF4

Computed at

2024-08-24 23:44:12.207128

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: agm030601413).

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 agm030601413
data_agm030601413
_cell_length_a     7.73507
_cell_length_b     7.73507
_cell_length_c     7.73507
_cell_angle_alpha  66.01634
_cell_angle_beta   66.01634
_cell_angle_gamma  66.01634
_cell_volume       369.84916
_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 0.38527 0.38527 0.38527 1.00000
  Rb2 Rb 0.61473 0.61473 0.61473 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  F1 F 0.12729 0.72378 0.72378 1.00000
  F2 F 0.55781 0.13931 0.13931 1.00000
  F3 F 0.13931 0.13931 0.55781 1.00000
  F4 F 0.72378 0.72378 0.12729 1.00000
  F5 F 0.13931 0.55781 0.13931 1.00000
  F6 F 0.72378 0.12729 0.72378 1.00000
  F7 F 0.87271 0.27622 0.27622 1.00000
  F8 F 0.44219 0.86069 0.86069 1.00000
  F9 F 0.86069 0.86069 0.44219 1.00000
  F10 F 0.27622 0.27622 0.87271 1.00000
  F11 F 0.86069 0.44219 0.86069 1.00000
  F12 F 0.27622 0.87271 0.27622 1.00000
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