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Tl4Hg3Te2

Alexandria ALEX

Alex-ID: agm005644331 · Space group: C2/c (#15)

Basic Information

Formula
Tl4Hg3Te2
Alex-ID
agm005644331
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
635.30
ų
Cell a
13.4973
Å
Cell b
8.0767
Å
Cell c
7.9440
Å
α angle
120.55
°
β angle
116.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Hg3Te2
Tl
8.00 · 44.4%
Hg
6.00 · 33.3%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.1145
eV/atom
Corrected total energy
-35.7230
eV
Raw total energy
-35.7230
eV

Electronic Structure

Indirect band gap
0.2938
eV
Direct band gap
0.3523
eV
DOS at Fermi level
0.1981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1352_spg15

Decomposition

Hg Tl2Te

Computed at

2023-06-29 09:02:47.186608

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: agm005644331).

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 agm005644331
data_agm005644331
_cell_length_a     13.49734
_cell_length_b     8.07672
_cell_length_c     7.94396
_cell_angle_alpha  120.55436
_cell_angle_beta   116.80827
_cell_angle_gamma  90.00006
_cell_volume       635.30020
_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 0.52015 0.54488 0.80950 1.00000
  Tl2 Tl 0.97985 0.73538 0.19050 1.00000
  Tl3 Tl 0.47985 0.45512 0.19050 1.00000
  Tl4 Tl 0.02015 0.26462 0.80950 1.00000
  Tl5 Tl 0.90148 0.57923 0.58853 1.00000
  Tl6 Tl 0.59852 0.99070 0.41147 1.00000
  Tl7 Tl 0.09852 0.42077 0.41147 1.00000
  Tl8 Tl 0.40148 0.00930 0.58853 1.00000
  Hg1 Hg 0.13551 0.00868 0.02012 1.00000
  Hg2 Hg 0.36449 0.98856 0.97988 1.00000
  Hg3 Hg 0.86449 0.99132 0.97988 1.00000
  Hg4 Hg 0.63551 0.01144 0.02012 1.00000
  Hg5 Hg 0.75000 0.34752 1.00000 1.00000
  Hg6 Hg 0.25000 0.65248 0.00000 1.00000
  Te1 Te 0.68341 0.44117 0.59343 1.00000
  Te2 Te 0.81659 0.84773 0.40657 1.00000
  Te3 Te 0.31659 0.55883 0.40657 1.00000
  Te4 Te 0.18341 0.15227 0.59343 1.00000
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