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K6TlAu2

Alexandria ALEX

Alex-ID: agm005703273 · Space group: Immm (#71)

Basic Information

Formula
K6TlAu2
Alex-ID
agm005703273
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
773.71
ų
Cell a
10.0479
Å
Cell b
10.0479
Å
Cell c
10.0479
Å
α angle
103.24
°
β angle
113.88
°
γ angle
111.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6TlAu2
K
12.00 · 66.7%
Tl
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.1804
eV/atom
Corrected total energy
-34.3146
eV
Raw total energy
-34.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0617
eV
DOS at Fermi level
6.1558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

K10Tl7 K5Au3 K

Computed at

2023-07-08 07:37:15.985089

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: agm005703273).

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 agm005703273
data_agm005703273
_cell_length_a     10.04789
_cell_length_b     10.04789
_cell_length_c     10.04789
_cell_angle_alpha  103.24494
_cell_angle_beta   113.88384
_cell_angle_gamma  111.46925
_cell_volume       773.71305
_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 0.46991 0.29112 0.17879 1.00000
  K2 K 0.53009 0.70888 0.82121 1.00000
  K3 K 0.88767 0.70888 0.17879 1.00000
  K4 K 0.11233 0.29112 0.82121 1.00000
  K5 K 0.19180 0.74405 0.93585 1.00000
  K6 K 0.80820 0.25595 0.06415 1.00000
  K7 K 0.80820 0.74405 0.55226 1.00000
  K8 K 0.19180 0.25595 0.44775 1.00000
  K9 K 0.32574 0.98034 0.65461 1.00000
  K10 K 0.67426 0.01966 0.34539 1.00000
  K11 K 0.67426 0.32887 0.65461 1.00000
  K12 K 0.32574 0.67113 0.34539 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.38173 0.88173 1.00000
  Au2 Au 0.50000 0.61827 0.11827 1.00000
  Au3 Au 0.27812 1.00000 0.27812 1.00000
  Au4 Au 0.72188 0.00000 0.72188 1.00000
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