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Tl6AsAu4

Alexandria ALEX

Alex-ID: agm006046089 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Tl6AsAu4
Alex-ID
agm006046089
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
596.03
ų
Cell a
7.2958
Å
Cell b
9.7126
Å
Cell c
9.7125
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6AsAu4
Tl
12.00 · 54.5%
As
2.00 · 9.1%
Au
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.0210
eV/atom
Corrected total energy
-64.3761
eV
Raw total energy
-64.3761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_8_spg186

Decomposition

Tl4Au3 Tl3As2Au3 Tl2Au

Computed at

2023-10-02 14:27:43

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: agm006046089).

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 agm006046089
data_agm006046089
_cell_length_a     7.29575
_cell_length_b     9.71255
_cell_length_c     9.71255
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       596.02885
_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
  Tl1 Tl 0.45484 0.74033 0.87016 1.00000
  Tl2 Tl 0.45483 0.12984 0.25967 1.00000
  Tl3 Tl 0.45484 0.12984 0.87016 1.00000
  Tl4 Tl 0.95484 0.25967 0.12984 1.00000
  Tl5 Tl 0.95483 0.87016 0.74033 1.00000
  Tl6 Tl 0.95484 0.87016 0.12984 1.00000
  Tl7 Tl 0.63939 0.93436 0.46718 1.00000
  Tl8 Tl 0.63939 0.53282 0.06564 1.00000
  Tl9 Tl 0.63939 0.53282 0.46718 1.00000
  Tl10 Tl 0.13939 0.06564 0.53282 1.00000
  Tl11 Tl 0.13939 0.46718 0.93436 1.00000
  Tl12 Tl 0.13939 0.46718 0.53282 1.00000
  As1 As 0.75219 0.33333 0.66667 1.00000
  As2 As 0.25219 0.66667 0.33333 1.00000
  Au1 Au 0.40694 0.33333 0.66667 1.00000
  Au2 Au 0.90694 0.66667 0.33333 1.00000
  Au3 Au 0.85017 0.62803 0.81401 1.00000
  Au4 Au 0.85017 0.18599 0.37197 1.00000
  Au5 Au 0.85017 0.18599 0.81401 1.00000
  Au6 Au 0.35017 0.37197 0.18599 1.00000
  Au7 Au 0.35017 0.81401 0.62803 1.00000
  Au8 Au 0.35017 0.81401 0.18599 1.00000
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