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Cs6Hg12Au

Alexandria ALEX

Alex-ID: agm006113062 · Space group: R-3 (#148)

Basic Information

Formula
Cs6Hg12Au
Alex-ID
agm006113062
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
838.93
ų
Cell a
9.5559
Å
Cell b
9.5559
Å
Cell c
9.5559
Å
α angle
98.71
°
β angle
98.71
°
γ angle
98.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Hg12Au
Cs
6.00 · 31.6%
Hg
12.00 · 63.2%
Au
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.1794
eV/atom
Corrected total energy
-16.1560
eV
Raw total energy
-16.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_198_spg148

Decomposition

CsHg2 Cs2Hg7 CsHgAu

Computed at

2023-08-25 18:16:57.676809

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: agm006113062).

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 agm006113062
data_agm006113062
_cell_length_a     9.55588
_cell_length_b     9.55588
_cell_length_c     9.55588
_cell_angle_alpha  98.70633
_cell_angle_beta   98.70633
_cell_angle_gamma  98.70632
_cell_volume       838.92807
_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 0.05768 0.24116 0.43765 1.00000
  Cs2 Cs 0.75884 0.56235 0.94232 1.00000
  Cs3 Cs 0.56235 0.94232 0.75884 1.00000
  Cs4 Cs 0.94232 0.75884 0.56235 1.00000
  Cs5 Cs 0.24116 0.43765 0.05768 1.00000
  Cs6 Cs 0.43765 0.05768 0.24116 1.00000
  Hg1 Hg 0.43142 0.30578 0.72210 1.00000
  Hg2 Hg 0.30578 0.72210 0.43142 1.00000
  Hg3 Hg 0.72210 0.43142 0.30578 1.00000
  Hg4 Hg 0.56858 0.69422 0.27790 1.00000
  Hg5 Hg 0.69422 0.27790 0.56858 1.00000
  Hg6 Hg 0.27790 0.56858 0.69422 1.00000
  Hg7 Hg 0.20533 0.07247 0.79202 1.00000
  Hg8 Hg 0.20798 0.79467 0.92753 1.00000
  Hg9 Hg 0.92753 0.20798 0.79467 1.00000
  Hg10 Hg 0.79467 0.92753 0.20798 1.00000
  Hg11 Hg 0.79202 0.20533 0.07247 1.00000
  Hg12 Hg 0.07247 0.79202 0.20533 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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