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Tl(TeAu)3

Alexandria ALEX

Alex-ID: agm005402216 · Space group: Pm-3n (#223)

Basic Information

Formula
Tl(TeAu)3
Alex-ID
agm005402216
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
465.82
ų
Cell a
7.7519
Å
Cell b
7.7519
Å
Cell c
7.7519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(TeAu)3
Tl
2.00 · 14.3%
Te
6.00 · 42.9%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.0383
eV/atom
Corrected total energy
-43.7837
eV
Raw total energy
-43.7837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

TlTeAu TeAu

Computed at

2022-10-06 18:43:12

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: agm005402216).

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 agm005402216
data_agm005402216
_cell_length_a     7.75187
_cell_length_b     7.75187
_cell_length_c     7.75187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.82131
_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 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.25000 0.50000 1.00000
  Te2 Te 0.00000 0.75000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.75000 1.00000
  Te4 Te 0.75000 0.50000 0.00000 1.00000
  Te5 Te 0.50000 0.00000 0.25000 1.00000
  Te6 Te 0.25000 0.50000 0.00000 1.00000
  Au1 Au 0.25000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.25000 1.00000
  Au3 Au 0.50000 0.75000 0.00000 1.00000
  Au4 Au 0.75000 0.00000 0.50000 1.00000
  Au5 Au 0.00000 0.50000 0.75000 1.00000
  Au6 Au 0.50000 0.25000 0.00000 1.00000
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