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Tl6HgTe4

Alexandria ALEX

Alex-ID: agm006045596 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Tl6HgTe4
Alex-ID
agm006045596
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
822.34
ų
Cell a
7.5005
Å
Cell b
11.2517
Å
Cell c
11.2517
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6HgTe4
Tl
12.00 · 54.5%
Hg
2.00 · 9.1%
Te
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.2532
eV/atom
Corrected total energy
-59.8210
eV
Raw total energy
-59.8210
eV

Electronic Structure

Indirect band gap
0.1805
eV
Direct band gap
0.1805
eV
DOS at Fermi level
0.4663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_130_spg186

Decomposition

HgTe Tl2Te

Computed at

2023-10-09 06:28:33

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: agm006045596).

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 agm006045596
data_agm006045596
_cell_length_a     7.50049
_cell_length_b     11.25166
_cell_length_c     11.25166
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       822.34402
_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 0.43241 0.68343 0.84172 1.00000
  Tl2 Tl 0.43241 0.15828 0.31657 1.00000
  Tl3 Tl 0.43241 0.15828 0.84172 1.00000
  Tl4 Tl 0.93241 0.31657 0.15828 1.00000
  Tl5 Tl 0.93241 0.84172 0.68343 1.00000
  Tl6 Tl 0.93241 0.84172 0.15828 1.00000
  Tl7 Tl 0.63324 0.95503 0.47752 1.00000
  Tl8 Tl 0.63324 0.52248 0.04497 1.00000
  Tl9 Tl 0.63324 0.52248 0.47752 1.00000
  Tl10 Tl 0.13324 0.04497 0.52248 1.00000
  Tl11 Tl 0.13324 0.47752 0.95503 1.00000
  Tl12 Tl 0.13324 0.47752 0.52248 1.00000
  Hg1 Hg 0.78287 0.33333 0.66667 1.00000
  Hg2 Hg 0.28287 0.66667 0.33333 1.00000
  Te1 Te 0.38407 0.33333 0.66667 1.00000
  Te2 Te 0.88407 0.66667 0.33333 1.00000
  Te3 Te 0.87614 0.62348 0.81174 1.00000
  Te4 Te 0.87614 0.18826 0.37652 1.00000
  Te5 Te 0.87614 0.18826 0.81174 1.00000
  Te6 Te 0.37614 0.37652 0.18826 1.00000
  Te7 Te 0.37614 0.81174 0.62348 1.00000
  Te8 Te 0.37614 0.81174 0.18826 1.00000
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