Navigation

HEAS Data Platform · Materials Science Database

K(Hg3Sb)2

Alexandria ALEX

Alex-ID: agm005658322 · Space group: C2/m (#12)

Basic Information

Formula
K(Hg3Sb)2
Alex-ID
agm005658322
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.30
ų
Cell a
6.7338
Å
Cell b
6.7338
Å
Cell c
9.2743
Å
α angle
54.16
°
β angle
54.16
°
γ angle
69.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Hg3Sb)2
K
1.00 · 11.1%
Hg
6.00 · 66.7%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.0242
eV/atom
Corrected total energy
-11.7307
eV
Raw total energy
-11.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2184_spg12

Decomposition

KHgSb Sb Hg

Computed at

2023-07-08 07:41:48.258108

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: agm005658322).

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 agm005658322
data_agm005658322
_cell_length_a     6.73383
_cell_length_b     6.73383
_cell_length_c     9.27429
_cell_angle_alpha  54.15659
_cell_angle_beta   54.15659
_cell_angle_gamma  69.30430
_cell_volume       276.30236
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.32736 0.76825 0.30638 1.00000
  Hg2 Hg 0.77124 0.77124 0.52358 1.00000
  Hg3 Hg 0.76825 0.32736 0.30638 1.00000
  Hg4 Hg 0.67264 0.23175 0.69362 1.00000
  Hg5 Hg 0.22876 0.22876 0.47642 1.00000
  Hg6 Hg 0.23175 0.67264 0.69362 1.00000
  Sb1 Sb 0.65896 0.65896 0.94763 1.00000
  Sb2 Sb 0.34104 0.34104 0.05237 1.00000
Get direct link