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K2Tl12Hg7

Alexandria ALEX

Alex-ID: agm005669478 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
K2Tl12Hg7
Alex-ID
agm005669478
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
668.86
ų
Cell a
5.1754
Å
Cell b
12.2160
Å
Cell c
12.2160
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl12Hg7
K
2.00 · 9.5%
Tl
12.00 · 57.1%
Hg
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-33.9188
eV
Raw total energy
-33.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

K2Hg7 Tl

Computed at

2023-06-21 08:16:30.466512

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: agm005669478).

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 agm005669478
data_agm005669478
_cell_length_a     5.17541
_cell_length_b     12.21604
_cell_length_c     12.21603
_cell_angle_alpha  119.99997
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       668.86130
_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
  K2 K 0.00000 0.66667 0.33333 1.00000
  Tl1 Tl 0.50000 0.93750 0.64152 1.00000
  Tl2 Tl 0.50000 0.70402 0.06250 1.00000
  Tl3 Tl 0.50000 0.35848 0.29598 1.00000
  Tl4 Tl 0.50000 0.25849 0.79656 1.00000
  Tl5 Tl 0.50000 0.53808 0.74151 1.00000
  Tl6 Tl 0.50000 0.20344 0.46192 1.00000
  Tl7 Tl 0.00000 0.03717 0.53386 1.00000
  Tl8 Tl 0.00000 0.49669 0.96283 1.00000
  Tl9 Tl 0.00000 0.46614 0.50331 1.00000
  Tl10 Tl 0.00000 0.78645 0.69281 1.00000
  Tl11 Tl 0.00000 0.90636 0.21355 1.00000
  Tl12 Tl 0.00000 0.30719 0.09364 1.00000
  Hg1 Hg 0.00000 0.33333 0.66667 1.00000
  Hg2 Hg 0.00000 0.08879 0.82538 1.00000
  Hg3 Hg 0.00000 0.73659 0.91121 1.00000
  Hg4 Hg 0.00000 0.17462 0.26341 1.00000
  Hg5 Hg 0.50000 0.63942 0.53470 1.00000
  Hg6 Hg 0.50000 0.89528 0.36058 1.00000
  Hg7 Hg 0.50000 0.46530 0.10472 1.00000
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