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Cs2Hg3RhF12

Alexandria ALEX

Alex-ID: agm032139276 · Space group: R-3 (#148)

Basic Information

Formula
Cs2Hg3RhF12
Alex-ID
agm032139276
Elements
4
Sites
18
Space group
R-3 (#148)
Crystal system
trigonal
Volume
347.44
ų
Cell a
7.9717
Å
Cell b
7.9787
Å
Cell c
7.7991
Å
α angle
59.38
°
β angle
59.42
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg3RhF12
Cs
2.00 · 11.1%
Hg
3.00 · 16.7%
Rh
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-2.1201
eV/atom
Corrected total energy
-65.3558
eV
Raw total energy
-65.3558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.6304
Total magnetisation
1.0204
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

HgF2 Cs2RhF6

Computed at

2024-12-05 05:01:28

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: agm032139276).

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 agm032139276
data_agm032139276
_cell_length_a     7.97165
_cell_length_b     7.97873
_cell_length_c     7.79911
_cell_angle_alpha  59.37662
_cell_angle_beta   59.41743
_cell_angle_gamma  59.96425
_cell_volume       347.43872
_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
  Cs1 Cs 0.36333 0.36405 0.90916 1.00000
  Cs2 Cs 0.63667 0.63595 0.09084 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.68666 0.60847 0.66666 1.00000
  F2 F 0.16351 0.87108 0.18128 1.00000
  F3 F 0.78456 0.16164 0.18285 1.00000
  F4 F 0.03797 0.68694 0.66670 1.00000
  F5 F 0.87248 0.78408 0.18076 1.00000
  F6 F 0.60820 0.03791 0.66758 1.00000
  F7 F 0.31334 0.39153 0.33334 1.00000
  F8 F 0.83649 0.12892 0.81872 1.00000
  F9 F 0.21544 0.83836 0.81715 1.00000
  F10 F 0.96203 0.31306 0.33330 1.00000
  F11 F 0.12752 0.21592 0.81924 1.00000
  F12 F 0.39180 0.96209 0.33242 1.00000
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