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K2Hg3Se4

Alexandria ALEX

Alex-ID: agm005646193 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
K2Hg3Se4
Alex-ID
agm005646193
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
667.74
ų
Cell a
7.4197
Å
Cell b
10.0820
Å
Cell c
10.0818
Å
α angle
117.68
°
β angle
89.52
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hg3Se4
K
4.00 · 22.2%
Hg
6.00 · 33.3%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.5361
eV/atom
Corrected total energy
-44.1489
eV
Raw total energy
-44.1488
eV

Electronic Structure

Indirect band gap
1.1189
eV
Direct band gap
1.1189
eV
DOS at Fermi level
-0.0195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1073_spg15

Decomposition

K2Hg3Se4

Computed at

2023-06-27 08:40:07.734547

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: agm005646193).

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 agm005646193
data_agm005646193
_cell_length_a     7.41968
_cell_length_b     10.08196
_cell_length_c     10.08177
_cell_angle_alpha  117.68441
_cell_angle_beta   89.52077
_cell_angle_gamma  89.51564
_cell_volume       667.74092
_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 0.39064 0.23258 0.43205 1.00000
  K2 K 0.10936 0.56795 0.76742 1.00000
  K3 K 0.60936 0.76742 0.56795 1.00000
  K4 K 0.89064 0.43205 0.23258 1.00000
  Hg1 Hg 0.93343 0.97226 0.28250 1.00000
  Hg2 Hg 0.56657 0.71750 0.02774 1.00000
  Hg3 Hg 0.06657 0.02774 0.71750 1.00000
  Hg4 Hg 0.43343 0.28250 0.97226 1.00000
  Hg5 Hg 0.25000 0.70095 0.29904 1.00000
  Hg6 Hg 0.75000 0.29905 0.70096 1.00000
  Se1 Se 0.51257 0.88455 0.30190 1.00000
  Se2 Se 0.98744 0.69810 0.11545 1.00000
  Se3 Se 0.48743 0.11545 0.69810 1.00000
  Se4 Se 0.01256 0.30190 0.88455 1.00000
  Se5 Se 0.91613 0.25066 0.43559 1.00000
  Se6 Se 0.58387 0.56441 0.74934 1.00000
  Se7 Se 0.08387 0.74934 0.56441 1.00000
  Se8 Se 0.41613 0.43559 0.25066 1.00000
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