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K2TiHgI6

Alexandria ALEX

Alex-ID: agm004947762 · Space group: R3 (#146)

Basic Information

Formula
K2TiHgI6
Alex-ID
agm004947762
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
475.93
ų
Cell a
8.6171
Å
Cell b
8.6171
Å
Cell c
8.9180
Å
α angle
61.10
°
β angle
61.11
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TiHgI6
K
2.00 · 20.0%
Ti
1.00 · 10.0%
Hg
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-0.8980
eV/atom
Corrected total energy
-28.7413
eV
Raw total energy
-28.7413
eV

Electronic Structure

Indirect band gap
0.6320
eV
Direct band gap
0.6483
eV
DOS at Fermi level
-0.6257
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

TiI4 KI Hg

Computed at

2023-01-11 22:02:34.578622

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: agm004947762).

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 agm004947762
data_agm004947762
_cell_length_a     8.61713
_cell_length_b     8.61710
_cell_length_c     8.91804
_cell_angle_alpha  61.10425
_cell_angle_beta   61.11151
_cell_angle_gamma  59.99790
_cell_volume       475.93144
_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 0.52938 0.52938 0.41172 1.00000
  K2 K 0.00438 0.00437 0.98683 1.00000
  Ti1 Ti 0.32981 0.32986 0.01069 1.00000
  Hg1 Hg 0.82289 0.82277 0.53142 1.00000
  I1 I 0.52843 0.23594 0.23095 1.00000
  I2 I 0.23596 0.00472 0.23090 1.00000
  I3 I 0.00466 0.52845 0.23090 1.00000
  I4 I 0.41309 0.65943 0.79387 1.00000
  I5 I 0.65934 0.13360 0.79398 1.00000
  I6 I 0.13366 0.41308 0.79394 1.00000
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