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K2(Tl2Au)3

Alexandria ALEX

Alex-ID: agm003349941 · Space group: P-62m (#189)

Basic Information

Formula
K2(Tl2Au)3
Alex-ID
agm003349941
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
343.68
ų
Cell a
5.0270
Å
Cell b
8.8850
Å
Cell c
8.8850
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(Tl2Au)3
K
2.00 · 18.2%
Tl
6.00 · 54.5%
Au
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-27.6810
eV
Raw total energy
-27.6810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_14_spg189

Decomposition

K3(TlAu)4 K(TlAu)2 Tl

Computed at

2022-02-02 17:19:16.641856

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: agm003349941).

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 agm003349941
data_agm003349941
_cell_length_a     5.02696
_cell_length_b     8.88504
_cell_length_c     8.88504
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.68030
_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 0.66667 0.33333 1.00000
  K2 K 0.00000 0.33333 0.66667 1.00000
  Tl1 Tl 0.50000 0.69821 0.69821 1.00000
  Tl2 Tl 0.50000 0.00000 0.30179 1.00000
  Tl3 Tl 0.00000 0.20870 0.20870 1.00000
  Tl4 Tl 0.00000 0.79130 0.00000 1.00000
  Tl5 Tl 0.50000 0.30179 0.00000 1.00000
  Tl6 Tl 0.00000 0.00000 0.79130 1.00000
  Au1 Au 0.50000 0.37644 0.37644 1.00000
  Au2 Au 0.50000 0.62356 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.62356 1.00000
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