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K(Tl3Hg2)2

Alexandria ALEX

Alex-ID: agm003662394 · Space group: I-42m (#121)

Basic Information

Formula
K(Tl3Hg2)2
Alex-ID
agm003662394
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
385.94
ų
Cell a
8.0747
Å
Cell b
8.0747
Å
Cell c
8.0747
Å
α angle
94.70
°
β angle
117.32
°
γ angle
117.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Tl3Hg2)2
K
1.00 · 9.1%
Tl
6.00 · 54.5%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1194
eV/atom
Formation energy
0.0478
eV/atom
Corrected total energy
-16.2173
eV
Raw total energy
-16.2173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tl4Hg3 K2Hg7 Tl

Computed at

2022-04-08 11:27:01.898597

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: agm003662394).

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 agm003662394
data_agm003662394
_cell_length_a     8.07475
_cell_length_b     8.07475
_cell_length_c     8.07475
_cell_angle_alpha  94.70205
_cell_angle_beta   117.32343
_cell_angle_gamma  117.32343
_cell_volume       385.93681
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.77663 0.49315 1.00000
  Tl2 Tl 0.00000 0.49315 0.77663 1.00000
  Tl3 Tl 0.71651 0.22337 0.22337 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.28349 0.50685 0.50685 1.00000
  Tl6 Tl 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.13613 0.59748 1.00000
  Hg2 Hg 0.53865 0.40252 0.40252 1.00000
  Hg3 Hg 0.00000 0.59748 0.13613 1.00000
  Hg4 Hg 0.46135 0.86387 0.86387 1.00000
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