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KTi4Hg3Te8

Alexandria ALEX

Alex-ID: agm042807993 · Space group: R-3m (#166)

Basic Information

Formula
KTi4Hg3Te8
Alex-ID
agm042807993
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
479.18
ų
Cell a
10.5718
Å
Cell b
10.5718
Å
Cell c
10.5718
Å
α angle
42.03
°
β angle
42.03
°
γ angle
42.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTi4Hg3Te8
K
1.00 · 6.3%
Ti
4.00 · 25.0%
Hg
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.6167
eV/atom
Corrected total energy
-68.7650
eV
Raw total energy
-68.7650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7969
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

K(TiTe2)4 Hg

Computed at

2024-12-11 00:25:45

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: agm042807993).

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 agm042807993
data_agm042807993
_cell_length_a     10.57184
_cell_length_b     10.57184
_cell_length_c     10.57184
_cell_angle_alpha  42.03288
_cell_angle_beta   42.03288
_cell_angle_gamma  42.03288
_cell_volume       479.17848
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.72641 0.22615 0.22615 1.00000
  Te2 Te 0.22615 0.22615 0.72641 1.00000
  Te3 Te 0.27392 0.27392 0.27392 1.00000
  Te4 Te 0.22615 0.72641 0.22615 1.00000
  Te5 Te 0.77385 0.27359 0.77385 1.00000
  Te6 Te 0.72608 0.72608 0.72608 1.00000
  Te7 Te 0.77385 0.77385 0.27359 1.00000
  Te8 Te 0.27359 0.77385 0.77385 1.00000
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