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Cs6HgF8

Alexandria ALEX

Alex-ID: agm005996488 · Space group: R-3 (#148)

Basic Information

Formula
Cs6HgF8
Alex-ID
agm005996488
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
388.38
ų
Cell a
7.7565
Å
Cell b
7.7565
Å
Cell c
7.7565
Å
α angle
68.37
°
β angle
68.37
°
γ angle
68.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6HgF8
Cs
6.00 · 40.0%
Hg
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-2.6380
eV/atom
Corrected total energy
-56.4345
eV
Raw total energy
-56.4345
eV

Electronic Structure

Indirect band gap
3.2911
eV
Direct band gap
3.2940
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3010
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Cs2HgF4 CsF

Computed at

2023-08-31 03:40:10.117337

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: agm005996488).

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 agm005996488
data_agm005996488
_cell_length_a     7.75649
_cell_length_b     7.75649
_cell_length_c     7.75649
_cell_angle_alpha  68.37465
_cell_angle_beta   68.37466
_cell_angle_gamma  68.37465
_cell_volume       388.37745
_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 0.06259 0.48637 0.70716 1.00000
  Cs2 Cs 0.29284 0.93741 0.51363 1.00000
  Cs3 Cs 0.51363 0.29284 0.93741 1.00000
  Cs4 Cs 0.48637 0.70716 0.06259 1.00000
  Cs5 Cs 0.70716 0.06259 0.48637 1.00000
  Cs6 Cs 0.93741 0.51363 0.29284 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  F1 F 0.15400 0.70322 0.91258 1.00000
  F2 F 0.08742 0.84600 0.29677 1.00000
  F3 F 0.29677 0.08742 0.84600 1.00000
  F4 F 0.66266 0.66266 0.66266 1.00000
  F5 F 0.33734 0.33734 0.33734 1.00000
  F6 F 0.70323 0.91258 0.15400 1.00000
  F7 F 0.91258 0.15400 0.70323 1.00000
  F8 F 0.84600 0.29677 0.08742 1.00000
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