Navigation

HEAS Data Platform · Materials Science Database

Tl3Hg3Te2

Alexandria ALEX

Alex-ID: agm005578377 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tl3Hg3Te2
Alex-ID
agm005578377
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
512.43
ų
Cell a
4.8695
Å
Cell b
6.5831
Å
Cell c
17.2052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Hg3Te2
Tl
6.00 · 37.5%
Hg
6.00 · 37.5%
Te
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.1018
eV/atom
Corrected total energy
-30.5593
eV
Raw total energy
-30.5593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_158_spg63

Decomposition

HgTe Hg Tl2Te

Computed at

2023-06-06 09:15:26.645803

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: agm005578377).

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 agm005578377
data_agm005578377
_cell_length_a     4.86953
_cell_length_b     6.58314
_cell_length_c     17.20516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.70628
_cell_volume       512.43379
_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 0.91230 0.82459 0.38333 1.00000
  Tl2 Tl 0.08770 0.17541 0.88333 1.00000
  Tl3 Tl 0.91230 0.82459 0.11667 1.00000
  Tl4 Tl 0.08770 0.17541 0.61667 1.00000
  Tl5 Tl 0.66168 0.32335 0.25000 1.00000
  Tl6 Tl 0.33832 0.67665 0.75000 1.00000
  Hg1 Hg 0.61614 0.23229 0.48598 1.00000
  Hg2 Hg 0.38386 0.76771 0.98598 1.00000
  Hg3 Hg 0.61614 0.23229 0.01402 1.00000
  Hg4 Hg 0.38386 0.76771 0.51402 1.00000
  Hg5 Hg 0.39268 0.78535 0.25000 1.00000
  Hg6 Hg 0.60732 0.21465 0.75000 1.00000
  Te1 Te 0.81076 0.62151 0.89022 1.00000
  Te2 Te 0.18924 0.37849 0.39022 1.00000
  Te3 Te 0.81076 0.62151 0.60978 1.00000
  Te4 Te 0.18924 0.37849 0.10978 1.00000
Get direct link