Navigation

HEAS Data Platform · Materials Science Database

Cs5KHg6

Alexandria ALEX

Alex-ID: agm006116506 · Space group: C2/m (#12)

Basic Information

Formula
Cs5KHg6
Alex-ID
agm006116506
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
631.96
ų
Cell a
7.5944
Å
Cell b
9.3546
Å
Cell c
10.6523
Å
α angle
108.68
°
β angle
102.13
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5KHg6
Cs
5.00 · 41.7%
K
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-9.6299
eV
Raw total energy
-9.6299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
8.7834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_59_spg12

Decomposition

KHg CsHg

Computed at

2023-08-29 10:50:08.248055

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: agm006116506).

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 agm006116506
data_agm006116506
_cell_length_a     7.59438
_cell_length_b     9.35459
_cell_length_c     10.65228
_cell_angle_alpha  108.68396
_cell_angle_beta   102.13439
_cell_angle_gamma  109.45731
_cell_volume       631.96347
_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 0.37718 0.87718 0.75436 1.00000
  Cs2 Cs 0.69520 0.69520 0.39040 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.30480 0.30480 0.60960 1.00000
  Cs5 Cs 0.62282 0.12282 0.24564 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.10378 0.51196 0.37797 1.00000
  Hg2 Hg 0.27419 0.86600 0.37797 1.00000
  Hg3 Hg 0.43204 0.32710 0.00000 1.00000
  Hg4 Hg 0.56796 0.67290 1.00000 1.00000
  Hg5 Hg 0.72581 0.13400 0.62203 1.00000
  Hg6 Hg 0.89622 0.48804 0.62203 1.00000
Get direct link