Navigation

HEAS Data Platform · Materials Science Database

Cs2KHg

Alexandria ALEX

Alex-ID: agm078739265 · Space group: C2/m (#12)

Basic Information

Formula
Cs2KHg
Alex-ID
agm078739265
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
549.53
ų
Cell a
8.0072
Å
Cell b
8.0072
Å
Cell c
9.9601
Å
α angle
78.40
°
β angle
101.60
°
γ angle
117.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KHg
Cs
4.00 · 50.0%
K
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.1130
eV/atom
Corrected total energy
-7.2560
eV
Raw total energy
-7.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
5.4011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8491_spg71

Decomposition

K3Hg Cs2Hg Cs

Computed at

2025-01-09 16:25:04

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: agm078739265).

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 agm078739265
data_agm078739265
_cell_length_a     8.00722
_cell_length_b     8.00722
_cell_length_c     9.96011
_cell_angle_alpha  78.39974
_cell_angle_beta   101.60026
_cell_angle_gamma  117.71063
_cell_volume       549.53096
_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 0.85678 0.14322 0.14201 1.00000
  Cs2 Cs 0.14322 0.85678 0.85799 1.00000
  Cs3 Cs 0.77000 0.23000 0.62594 1.00000
  Cs4 Cs 0.23000 0.77000 0.37406 1.00000
  K1 K 0.52228 0.47772 0.23454 1.00000
  K2 K 0.47772 0.52228 0.76546 1.00000
  Hg1 Hg 0.80972 0.80972 0.50000 1.00000
  Hg2 Hg 0.19028 0.19028 0.50000 1.00000
Get direct link