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K2Tl6Au

Alexandria ALEX

Alex-ID: agm005753280 · Space group: C2/m (#12)

Basic Information

Formula
K2Tl6Au
Alex-ID
agm005753280
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.09
ų
Cell a
7.6995
Å
Cell b
7.1043
Å
Cell c
6.3842
Å
α angle
83.83
°
β angle
90.00
°
γ angle
122.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Tl6Au
K
2.00 · 22.2%
Tl
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.1015
eV/atom
Corrected total energy
-20.5924
eV
Raw total energy
-20.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

K6Tl17 KTlAu Tl

Computed at

2023-07-08 06:30:07.494616

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: agm005753280).

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 agm005753280
data_agm005753280
_cell_length_a     7.69954
_cell_length_b     7.10430
_cell_length_c     6.38422
_cell_angle_alpha  83.83421
_cell_angle_beta   90.00000
_cell_angle_gamma  122.81259
_cell_volume       291.09045
_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 0.69308 0.38615 0.17776 1.00000
  K2 K 0.30692 0.61385 0.82224 1.00000
  Tl1 Tl 0.79296 0.15971 0.70517 1.00000
  Tl2 Tl 0.85163 0.70325 0.65625 1.00000
  Tl3 Tl 0.36675 0.15971 0.70517 1.00000
  Tl4 Tl 0.20704 0.84029 0.29483 1.00000
  Tl5 Tl 0.14837 0.29675 0.34375 1.00000
  Tl6 Tl 0.63325 0.84029 0.29483 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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