Navigation

HEAS Data Platform · Materials Science Database

K3Hg4

Alexandria ALEX

Alex-ID: agm005487005 · Space group: P6/mmm (#191)

Basic Information

Formula
K3Hg4
Alex-ID
agm005487005
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
283.63
ų
Cell a
7.4636
Å
Cell b
7.4636
Å
Cell c
5.8793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Hg4
K
3.00 · 42.9%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
-0.0358
eV/atom
Corrected total energy
-5.0012
eV
Raw total energy
-5.0012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

K5Hg7 KHg

Computed at

2023-03-17 23:14:49.400457

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: agm005487005).

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 agm005487005
data_agm005487005
_cell_length_a     7.46363
_cell_length_b     7.46363
_cell_length_c     5.87928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.63192
_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 0.50000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.25070 1.00000
  Hg2 Hg 0.00000 0.00000 0.74930 1.00000
  Hg3 Hg 0.66667 0.33333 0.50000 1.00000
  Hg4 Hg 0.33333 0.66667 0.50000 1.00000
Get direct link