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K3Tl7Au4

Alexandria ALEX

Alex-ID: agm005702188 · Space group: C2/m (#12)

Basic Information

Formula
K3Tl7Au4
Alex-ID
agm005702188
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.97
ų
Cell a
5.1680
Å
Cell b
9.5094
Å
Cell c
9.7893
Å
α angle
65.17
°
β angle
74.69
°
γ angle
74.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl7Au4
K
3.00 · 21.4%
Tl
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.1726
eV/atom
Corrected total energy
-35.3962
eV
Raw total energy
-35.3962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
5.0731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

K3(TlAu)4 Tl

Computed at

2023-06-29 16:54:57.671119

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: agm005702188).

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 agm005702188
data_agm005702188
_cell_length_a     5.16802
_cell_length_b     9.50943
_cell_length_c     9.78929
_cell_angle_alpha  65.17387
_cell_angle_beta   74.69465
_cell_angle_gamma  74.23268
_cell_volume       413.97280
_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 0.30055 0.19294 0.20595 1.00000
  K2 K 0.69945 0.80706 0.79405 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.32174 0.82632 0.53019 1.00000
  Tl2 Tl 0.49937 0.19982 0.80144 1.00000
  Tl3 Tl 0.84322 0.38242 0.93115 1.00000
  Tl4 Tl 0.67826 0.17368 0.46981 1.00000
  Tl5 Tl 0.15678 0.61758 0.06885 1.00000
  Tl6 Tl 0.00000 0.00000 0.00000 1.00000
  Tl7 Tl 0.50063 0.80018 0.19856 1.00000
  Au1 Au 0.66090 0.47281 0.20539 1.00000
  Au2 Au 0.33910 0.52719 0.79461 1.00000
  Au3 Au 0.86954 0.91207 0.34885 1.00000
  Au4 Au 0.13046 0.08793 0.65115 1.00000
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