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Tl5Hg2Te5

Alexandria ALEX

Alex-ID: agm005647213 · Space group: C2/m (#12)

Basic Information

Formula
Tl5Hg2Te5
Alex-ID
agm005647213
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.20
ų
Cell a
4.7089
Å
Cell b
8.2083
Å
Cell c
12.3732
Å
α angle
109.23
°
β angle
89.88
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Hg2Te5
Tl
5.00 · 41.7%
Hg
2.00 · 16.7%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.2114
eV/atom
Corrected total energy
-30.7986
eV
Raw total energy
-30.7986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_31_spg12

Decomposition

Tl2Te3 HgTe Tl2Te

Computed at

2023-06-19 08:06:04.626397

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: agm005647213).

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 agm005647213
data_agm005647213
_cell_length_a     4.70893
_cell_length_b     8.20834
_cell_length_c     12.37318
_cell_angle_alpha  109.22520
_cell_angle_beta   89.88476
_cell_angle_gamma  106.72589
_cell_volume       430.19636
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.65288 0.30755 0.05398 1.00000
  Tl3 Tl 0.73129 0.46093 0.34224 1.00000
  Tl4 Tl 0.26871 0.53907 0.65776 1.00000
  Tl5 Tl 0.34712 0.69245 0.94602 1.00000
  Hg1 Hg 0.04880 0.09813 0.78513 1.00000
  Hg2 Hg 0.95120 0.90187 0.21487 1.00000
  Te1 Te 0.11676 0.23280 0.40880 1.00000
  Te2 Te 0.65785 0.31583 0.79218 1.00000
  Te3 Te 0.34215 0.68417 0.20782 1.00000
  Te4 Te 0.88324 0.76720 0.59120 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
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