Navigation

HEAS Data Platform · Materials Science Database

K3(Hg2Te)2

Alexandria ALEX

Alex-ID: agm005607172 · Space group: C2/m (#12)

Basic Information

Formula
K3(Hg2Te)2
Alex-ID
agm005607172
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.89
ų
Cell a
5.0433
Å
Cell b
7.0913
Å
Cell c
10.2470
Å
α angle
69.60
°
β angle
75.75
°
γ angle
69.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Hg2Te)2
K
3.00 · 33.3%
Hg
4.00 · 44.4%
Te
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.5053
eV/atom
Corrected total energy
-15.5809
eV
Raw total energy
-15.5809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

K6HgTe4 Hg

Computed at

2023-06-27 06:21:01.877046

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: agm005607172).

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 agm005607172
data_agm005607172
_cell_length_a     5.04331
_cell_length_b     7.09134
_cell_length_c     10.24698
_cell_angle_alpha  69.59516
_cell_angle_beta   75.75386
_cell_angle_gamma  69.17000
_cell_volume       317.89220
_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 0.30918 0.74998 0.63165 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.69082 0.25002 0.36835 1.00000
  Hg1 Hg 0.26251 0.40306 0.07193 1.00000
  Hg2 Hg 0.73749 0.59694 0.92807 1.00000
  Hg3 Hg 0.98108 0.37473 0.66311 1.00000
  Hg4 Hg 0.01892 0.62527 0.33689 1.00000
  Te1 Te 0.39229 0.95735 0.25807 1.00000
  Te2 Te 0.60771 0.04265 0.74193 1.00000
Get direct link