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KTi(HgS2)2

Alexandria ALEX

Alex-ID: agm004872071 · Space group: Fmm2 (#42)

Basic Information

Formula
KTi(HgS2)2
Alex-ID
agm004872071
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
217.85
ų
Cell a
6.7372
Å
Cell b
6.7372
Å
Cell c
6.5994
Å
α angle
117.09
°
β angle
117.09
°
γ angle
96.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTi(HgS2)2
K
1.00 · 12.5%
Ti
1.00 · 12.5%
Hg
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-1.0039
eV/atom
Corrected total energy
-34.2597
eV
Raw total energy
-31.6058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_339_spg23

Decomposition

K2Hg6S7 K2TiS3 K(TiS2)4 Hg

Computed at

2023-01-30 20:43:36.861678

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: agm004872071).

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 agm004872071
data_agm004872071
_cell_length_a     6.73717
_cell_length_b     6.73717
_cell_length_c     6.59938
_cell_angle_alpha  117.08768
_cell_angle_beta   117.08768
_cell_angle_gamma  96.19536
_cell_volume       217.84537
_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 0.04420 0.04420 0.08841 1.00000
  Ti1 Ti 0.48919 0.48919 0.97839 1.00000
  Hg1 Hg 0.77326 0.27326 0.54653 1.00000
  Hg2 Hg 0.27326 0.77326 0.54653 1.00000
  S1 S 0.55947 0.55947 0.69836 1.00000
  S2 S 0.41841 0.80360 0.22201 1.00000
  S3 S 0.80360 0.41841 0.22201 1.00000
  S4 S 0.13888 0.13888 0.69836 1.00000
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