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K3(Tl2Au)2

Alexandria ALEX

Alex-ID: agm003333003 · Space group: C2/m (#12)

Basic Information

Formula
K3(Tl2Au)2
Alex-ID
agm003333003
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.63
ų
Cell a
5.3945
Å
Cell b
6.4344
Å
Cell c
9.6222
Å
α angle
93.27
°
β angle
90.00
°
γ angle
114.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(Tl2Au)2
K
3.00 · 33.3%
Tl
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.1598
eV/atom
Corrected total energy
-20.7646
eV
Raw total energy
-20.7646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_273_spg12

Decomposition

K2Tl3Au KTlAu

Computed at

2022-01-29 16:55:51.337807

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: agm003333003).

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 agm003333003
data_agm003333003
_cell_length_a     5.39451
_cell_length_b     6.43435
_cell_length_c     9.62225
_cell_angle_alpha  93.27178
_cell_angle_beta   90.00000
_cell_angle_gamma  114.78382
_cell_volume       302.62810
_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 0.59256 0.18513 0.69458 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.40744 0.81487 0.30542 1.00000
  Tl1 Tl 0.69213 0.38425 0.06088 1.00000
  Tl2 Tl 0.30787 0.61575 0.93912 1.00000
  Tl3 Tl 0.88032 0.76063 0.59268 1.00000
  Tl4 Tl 0.11968 0.23937 0.40732 1.00000
  Au1 Au 0.71053 0.42106 0.35563 1.00000
  Au2 Au 0.28947 0.57894 0.64437 1.00000
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