Navigation

HEAS Data Platform · Materials Science Database

TlTe4Au

Alexandria ALEX

Alex-ID: agm005828331 · Space group: P-1 (#2)

Basic Information

Formula
TlTe4Au
Alex-ID
agm005828331
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.20
ų
Cell a
4.9282
Å
Cell b
8.2603
Å
Cell c
9.0578
Å
α angle
80.60
°
β angle
100.45
°
γ angle
41.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTe4Au
Tl
1.00 · 16.7%
Te
4.00 · 66.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.0481
eV/atom
Corrected total energy
-18.4988
eV
Raw total energy
-18.4988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2256
eV
DOS at Fermi level
1.6211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3741_spg2

Decomposition

Tl2Te3 Te2Au Te

Computed at

2023-07-31 13:31:44.491477

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: agm005828331).

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 agm005828331
data_agm005828331
_cell_length_a     4.92819
_cell_length_b     8.26025
_cell_length_c     9.05777
_cell_angle_alpha  80.59791
_cell_angle_beta   100.44938
_cell_angle_gamma  41.98171
_cell_volume       216.19570
_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 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.27160 0.96005 0.22573 1.00000
  Te2 Te 0.72840 0.03995 0.77427 1.00000
  Te3 Te 0.59888 0.47982 0.29939 1.00000
  Te4 Te 0.40112 0.52018 0.70061 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
Get direct link