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K3TlAu3

Alexandria ALEX

Alex-ID: agm003545258 · Space group: C2/m (#12)

Basic Information

Formula
K3TlAu3
Alex-ID
agm003545258
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
489.83
ų
Cell a
7.8517
Å
Cell b
7.8517
Å
Cell c
7.9735
Å
α angle
89.03
°
β angle
89.03
°
γ angle
94.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TlAu3
K
6.00 · 42.9%
Tl
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.2075
eV/atom
Corrected total energy
-33.9148
eV
Raw total energy
-33.9148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
4.7163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

KTlAu KAu

Computed at

2022-03-25 10:05:50.287014

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: agm003545258).

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 agm003545258
data_agm003545258
_cell_length_a     7.85166
_cell_length_b     7.85166
_cell_length_c     7.97349
_cell_angle_alpha  89.02808
_cell_angle_beta   89.02808
_cell_angle_gamma  94.58319
_cell_volume       489.82946
_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 0.66753 0.66753 0.36140 1.00000
  K2 K 0.15665 0.84335 0.50000 1.00000
  K3 K 0.84335 0.15665 0.50000 1.00000
  K4 K 0.26367 0.73633 0.00000 1.00000
  K5 K 0.73633 0.26367 0.00000 1.00000
  K6 K 0.33247 0.33247 0.63860 1.00000
  Tl1 Tl 0.76524 0.76524 0.87707 1.00000
  Tl2 Tl 0.23476 0.23476 0.12293 1.00000
  Au1 Au 0.94494 0.94494 0.16490 1.00000
  Au2 Au 0.92915 0.52673 0.66499 1.00000
  Au3 Au 0.52673 0.92915 0.66499 1.00000
  Au4 Au 0.07085 0.47327 0.33501 1.00000
  Au5 Au 0.47327 0.07085 0.33501 1.00000
  Au6 Au 0.05506 0.05506 0.83510 1.00000
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