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Cs6K2Hg

Alexandria ALEX

Alex-ID: agm017584541 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs6K2Hg
Alex-ID
agm017584541
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
822.17
ų
Cell a
10.5793
Å
Cell b
10.5793
Å
Cell c
8.4693
Å
α angle
90.13
°
β angle
89.87
°
γ angle
119.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6K2Hg
Cs
6.00 · 66.7%
K
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.0342
eV/atom
Corrected total energy
-8.0115
eV
Raw total energy
-8.0115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.3905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

K3Hg Cs2Hg Cs

Computed at

2025-03-30 15:56:06

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: agm017584541).

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 agm017584541
data_agm017584541
_cell_length_a     10.57934
_cell_length_b     10.57934
_cell_length_c     8.46933
_cell_angle_alpha  90.13125
_cell_angle_beta   89.86875
_cell_angle_gamma  119.84771
_cell_volume       822.16712
_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 0.17152 0.34381 0.74702 1.00000
  Cs2 Cs 0.17184 0.82816 0.74298 1.00000
  Cs3 Cs 0.65619 0.82848 0.74702 1.00000
  Cs4 Cs 0.82848 0.65619 0.25298 1.00000
  Cs5 Cs 0.82816 0.17184 0.25702 1.00000
  Cs6 Cs 0.34381 0.17152 0.25298 1.00000
  K1 K 0.33329 0.66671 0.24003 1.00000
  K2 K 0.66671 0.33329 0.75997 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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