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Tl2Hg5Te2

Alexandria ALEX

Alex-ID: agm009689869 · Space group: Cmce (#64)

Basic Information

Formula
Tl2Hg5Te2
Alex-ID
agm009689869
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
645.85
ų
Cell a
8.8448
Å
Cell b
8.8448
Å
Cell c
9.4787
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg5Te2
Tl
4.00 · 22.2%
Hg
10.00 · 55.6%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-25.6053
eV
Raw total energy
-25.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1118
eV
DOS at Fermi level
4.7802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1970_spg64

Decomposition

HgTe Hg Tl2Te

Computed at

2024-04-06 15:01:25

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: agm009689869).

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 agm009689869
data_agm009689869
_cell_length_a     8.84484
_cell_length_b     8.84484
_cell_length_c     9.47868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.42769
_cell_volume       645.85445
_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 0.13383 0.86617 0.28101 1.00000
  Tl2 Tl 0.86617 0.13383 0.71899 1.00000
  Tl3 Tl 0.36617 0.63383 0.78101 1.00000
  Tl4 Tl 0.63383 0.36617 0.21899 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.47497 0.86876 0.11020 1.00000
  Hg4 Hg 0.86876 0.47497 0.88980 1.00000
  Hg5 Hg 0.36876 0.97497 0.61020 1.00000
  Hg6 Hg 0.97497 0.36876 0.38980 1.00000
  Hg7 Hg 0.52503 0.13124 0.88980 1.00000
  Hg8 Hg 0.13124 0.52503 0.11020 1.00000
  Hg9 Hg 0.63124 0.02503 0.38980 1.00000
  Hg10 Hg 0.02503 0.63124 0.61020 1.00000
  Te1 Te 0.30100 0.30100 0.00000 1.00000
  Te2 Te 0.80100 0.80100 0.50000 1.00000
  Te3 Te 0.69900 0.69900 0.00000 1.00000
  Te4 Te 0.19900 0.19900 0.50000 1.00000
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