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Tl12Te5Au2

Alexandria ALEX

Alex-ID: agm005645073 · Space group: C2/m (#12)

Basic Information

Formula
Tl12Te5Au2
Alex-ID
agm005645073
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
681.15
ų
Cell a
8.2059
Å
Cell b
10.0041
Å
Cell c
9.1765
Å
α angle
96.85
°
β angle
90.00
°
γ angle
114.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12Te5Au2
Tl
12.00 · 63.2%
Te
5.00 · 26.3%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.1777
eV/atom
Corrected total energy
-54.0345
eV
Raw total energy
-54.0345
eV

Electronic Structure

Indirect band gap
0.0890
eV
Direct band gap
0.0890
eV
DOS at Fermi level
0.4360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_56_spg12

Decomposition

Tl2Te TlAu

Computed at

2023-06-26 13:56:12.547950

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: agm005645073).

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 agm005645073
data_agm005645073
_cell_length_a     8.20586
_cell_length_b     10.00408
_cell_length_c     9.17653
_cell_angle_alpha  96.85221
_cell_angle_beta   89.99999
_cell_angle_gamma  114.21274
_cell_volume       681.14607
_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 0.92457 0.84913 0.17338 1.00000
  Tl2 Tl 0.07858 0.66404 0.88185 1.00000
  Tl3 Tl 0.58546 0.66404 0.88185 1.00000
  Tl4 Tl 0.15101 0.73186 0.48350 1.00000
  Tl5 Tl 0.58085 0.73186 0.48350 1.00000
  Tl6 Tl 0.50546 0.01092 0.76194 1.00000
  Tl7 Tl 0.49454 0.98908 0.23806 1.00000
  Tl8 Tl 0.84899 0.26814 0.51650 1.00000
  Tl9 Tl 0.41915 0.26814 0.51650 1.00000
  Tl10 Tl 0.92142 0.33596 0.11815 1.00000
  Tl11 Tl 0.41454 0.33596 0.11815 1.00000
  Tl12 Tl 0.07543 0.15087 0.82662 1.00000
  Te1 Te 0.23710 0.47420 0.66071 1.00000
  Te2 Te 0.32218 0.64436 0.15207 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.67782 0.35564 0.84793 1.00000
  Te5 Te 0.76290 0.52580 0.33929 1.00000
  Au1 Au 0.74416 1.00000 1.00000 1.00000
  Au2 Au 0.25584 0.00000 0.00000 1.00000
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