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K(Tl4Hg3)2

Alexandria ALEX

Alex-ID: agm006002103 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K(Tl4Hg3)2
Alex-ID
agm006002103
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
476.07
ų
Cell a
6.4550
Å
Cell b
9.2283
Å
Cell c
9.2283
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Tl4Hg3)2
K
1.00 · 6.7%
Tl
8.00 · 53.3%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
0.0087
eV/atom
Corrected total energy
-22.0672
eV
Raw total energy
-22.0672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_209_spg147

Decomposition

Tl4Hg3 K2Hg7 Tl

Computed at

2023-08-31 05:28:20.068462

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: agm006002103).

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 agm006002103
data_agm006002103
_cell_length_a     6.45503
_cell_length_b     9.22833
_cell_length_c     9.22833
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       476.07458
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.90473 0.96036 0.31416 1.00000
  Tl2 Tl 0.90473 0.68584 0.64620 1.00000
  Tl3 Tl 0.90473 0.35380 0.03964 1.00000
  Tl4 Tl 0.09527 0.03964 0.68584 1.00000
  Tl5 Tl 0.09527 0.31416 0.35380 1.00000
  Tl6 Tl 0.09527 0.64620 0.96036 1.00000
  Tl7 Tl 0.74425 0.33333 0.66667 1.00000
  Tl8 Tl 0.25575 0.66667 0.33333 1.00000
  Hg1 Hg 0.60060 0.67376 0.06806 1.00000
  Hg2 Hg 0.60060 0.93194 0.60570 1.00000
  Hg3 Hg 0.60060 0.39430 0.32624 1.00000
  Hg4 Hg 0.39940 0.32624 0.93194 1.00000
  Hg5 Hg 0.39940 0.06806 0.39430 1.00000
  Hg6 Hg 0.39940 0.60570 0.67376 1.00000
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