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Cs8Hg6F

Alexandria ALEX

Alex-ID: agm005996495 · Space group: R-3 (#148)

Basic Information

Formula
Cs8Hg6F
Alex-ID
agm005996495
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
831.59
ų
Cell a
9.6990
Å
Cell b
9.6990
Å
Cell c
9.6990
Å
α angle
74.85
°
β angle
74.85
°
γ angle
74.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8Hg6F
Cs
8.00 · 53.3%
Hg
6.00 · 40.0%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.5021
eV/atom
Corrected total energy
-17.9691
eV
Raw total energy
-17.9691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Cs2Hg CsHg CsF

Computed at

2023-08-31 05:17:46.642467

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: agm005996495).

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 agm005996495
data_agm005996495
_cell_length_a     9.69905
_cell_length_b     9.69905
_cell_length_c     9.69905
_cell_angle_alpha  74.84526
_cell_angle_beta   74.84526
_cell_angle_gamma  74.84527
_cell_volume       831.59136
_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 0.13491 0.69570 0.90110 1.00000
  Cs2 Cs 0.09890 0.86509 0.30430 1.00000
  Cs3 Cs 0.30430 0.09890 0.86509 1.00000
  Cs4 Cs 0.63477 0.63477 0.63477 1.00000
  Cs5 Cs 0.36523 0.36523 0.36523 1.00000
  Cs6 Cs 0.69570 0.90110 0.13491 1.00000
  Cs7 Cs 0.90110 0.13491 0.69570 1.00000
  Cs8 Cs 0.86509 0.30430 0.09890 1.00000
  Hg1 Hg 0.03723 0.49879 0.64689 1.00000
  Hg2 Hg 0.35311 0.96277 0.50121 1.00000
  Hg3 Hg 0.50121 0.35311 0.96277 1.00000
  Hg4 Hg 0.49879 0.64689 0.03723 1.00000
  Hg5 Hg 0.64689 0.03723 0.49879 1.00000
  Hg6 Hg 0.96277 0.50121 0.35311 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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