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CsK5Hg6

Alexandria ALEX

Alex-ID: agm006116508 · Space group: P2/m (#10)

Basic Information

Formula
CsK5Hg6
Alex-ID
agm006116508
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
493.37
ų
Cell a
6.6108
Å
Cell b
8.3302
Å
Cell c
9.3080
Å
α angle
90.00
°
β angle
105.74
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK5Hg6
Cs
1.00 · 8.3%
K
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1926
eV/atom
Corrected total energy
-10.8439
eV
Raw total energy
-10.8439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
7.3108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

KHg CsHg

Computed at

2023-08-29 13:02:10.207791

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: agm006116508).

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 agm006116508
data_agm006116508
_cell_length_a     6.61076
_cell_length_b     8.33020
_cell_length_c     9.30796
_cell_angle_alpha  90.00355
_cell_angle_beta   105.73719
_cell_angle_gamma  89.98959
_cell_volume       493.36585
_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 0.00000 0.00000 0.00000 1.00000
  K1 K 0.57683 0.50002 0.29834 1.00000
  K2 K 0.31515 0.99996 0.63812 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.68485 0.00004 0.36188 1.00000
  K5 K 0.42317 0.49998 0.70166 1.00000
  Hg1 Hg 0.90791 0.68920 0.63758 1.00000
  Hg2 Hg 0.90799 0.31082 0.63758 1.00000
  Hg3 Hg 0.49996 0.20390 1.00000 1.00000
  Hg4 Hg 0.50004 0.79610 0.00000 1.00000
  Hg5 Hg 0.09201 0.68918 0.36242 1.00000
  Hg6 Hg 0.09209 0.31080 0.36242 1.00000
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