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Tl4HgTe2

Alexandria ALEX

Alex-ID: agm003459115 · Space group: I-42d (#122)

Basic Information

Formula
Tl4HgTe2
Alex-ID
agm003459115
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
492.27
ų
Cell a
8.6479
Å
Cell b
8.6450
Å
Cell c
8.5959
Å
α angle
108.06
°
β angle
108.08
°
γ angle
112.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4HgTe2
Tl
8.00 · 57.1%
Hg
2.00 · 14.3%
Te
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.2302
eV/atom
Corrected total energy
-35.4410
eV
Raw total energy
-35.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1256
eV
DOS at Fermi level
2.7050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1137_spg122

Decomposition

Hg Tl2Te

Computed at

2022-02-20 03:43:37.310184

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: agm003459115).

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 agm003459115
data_agm003459115
_cell_length_a     8.64791
_cell_length_b     8.64504
_cell_length_c     8.59594
_cell_angle_alpha  108.05816
_cell_angle_beta   108.08325
_cell_angle_gamma  112.54552
_cell_volume       492.27235
_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 0.02272 0.27968 0.40890 1.00000
  Tl2 Tl 0.38131 0.46950 0.24497 1.00000
  Tl3 Tl 0.87092 0.61420 0.59127 1.00000
  Tl4 Tl 0.71964 0.13117 0.74474 1.00000
  Tl5 Tl 0.38652 0.97462 0.25504 1.00000
  Tl6 Tl 0.22491 0.13671 0.75521 1.00000
  Tl7 Tl 0.52968 0.77279 0.90874 1.00000
  Tl8 Tl 0.86402 0.62086 0.09107 1.00000
  Hg1 Hg 0.24937 0.74985 0.50000 1.00000
  Hg2 Hg 0.99989 0.99974 0.00016 1.00000
  Te1 Te 0.51314 0.37541 0.63792 1.00000
  Te2 Te 0.73733 0.87492 0.36194 1.00000
  Te3 Te 0.62546 0.26307 0.13797 1.00000
  Te4 Te 0.12508 0.48747 0.86207 1.00000
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