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Tl5(HgTe2)2

Alexandria ALEX

Alex-ID: agm005654405 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(HgTe2)2
Alex-ID
agm005654405
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.61
ų
Cell a
4.5786
Å
Cell b
10.2254
Å
Cell c
8.7891
Å
α angle
73.46
°
β angle
105.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(HgTe2)2
Tl
5.00 · 45.5%
Hg
2.00 · 18.2%
Te
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.1939
eV/atom
Corrected total energy
-27.2531
eV
Raw total energy
-27.2531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_948_spg12

Decomposition

HgTe Hg Tl2Te

Computed at

2023-06-22 17:17:20.325076

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: agm005654405).

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 agm005654405
data_agm005654405
_cell_length_a     4.57858
_cell_length_b     10.22541
_cell_length_c     8.78912
_cell_angle_alpha  73.45612
_cell_angle_beta   105.09790
_cell_angle_gamma  89.99999
_cell_volume       379.61276
_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 0.85237 0.51525 0.70474 1.00000
  Tl2 Tl 0.14763 0.48475 0.29526 1.00000
  Tl3 Tl 0.76579 0.13748 0.53159 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.23421 0.86252 0.46841 1.00000
  Hg1 Hg 0.51538 0.35491 0.03076 1.00000
  Hg2 Hg 0.48462 0.64509 0.96924 1.00000
  Te1 Te 0.34168 0.29300 0.68336 1.00000
  Te2 Te 0.90975 0.82659 0.81949 1.00000
  Te3 Te 0.65832 0.70700 0.31664 1.00000
  Te4 Te 0.09025 0.17341 0.18051 1.00000
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