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Tl(In2Hg)6

Alexandria ALEX

Alex-ID: agm006100307 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tl(In2Hg)6
Alex-ID
agm006100307
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
578.46
ų
Cell a
8.9933
Å
Cell b
8.9933
Å
Cell c
8.9933
Å
α angle
108.54
°
β angle
108.54
°
γ angle
108.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(In2Hg)6
Tl
1.00 · 5.3%
In
12.00 · 63.2%
Hg
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
0.1067
eV/atom
Corrected total energy
-35.7400
eV
Raw total energy
-35.7400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_232_spg166

Decomposition

Hg In Tl4Hg3

Computed at

2023-08-25 20:06:05.931120

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: agm006100307).

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 agm006100307
data_agm006100307
_cell_length_a     8.99326
_cell_length_b     8.99326
_cell_length_c     8.99326
_cell_angle_alpha  108.53787
_cell_angle_beta   108.53787
_cell_angle_gamma  108.53787
_cell_volume       578.46481
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.51026 0.20073 0.51027 1.00000
  In2 In 0.20073 0.51027 0.51026 1.00000
  In3 In 0.51027 0.51026 0.20073 1.00000
  In4 In 0.48974 0.79927 0.48973 1.00000
  In5 In 0.79927 0.48973 0.48974 1.00000
  In6 In 0.48973 0.48974 0.79927 1.00000
  In7 In 0.44046 0.12163 0.12166 1.00000
  In8 In 0.87834 0.55954 0.87837 1.00000
  In9 In 0.87837 0.87834 0.55954 1.00000
  In10 In 0.55954 0.87837 0.87834 1.00000
  In11 In 0.12166 0.44046 0.12163 1.00000
  In12 In 0.12163 0.12166 0.44046 1.00000
  Hg1 Hg 0.21820 0.83116 0.21834 1.00000
  Hg2 Hg 0.16884 0.78166 0.78180 1.00000
  Hg3 Hg 0.78166 0.78180 0.16884 1.00000
  Hg4 Hg 0.78180 0.16884 0.78166 1.00000
  Hg5 Hg 0.83116 0.21834 0.21820 1.00000
  Hg6 Hg 0.21834 0.21820 0.83116 1.00000
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