Navigation

HEAS Data Platform · Materials Science Database

Tl4InHg2

Alexandria ALEX

Alex-ID: agm024893246 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tl4InHg2
Alex-ID
agm024893246
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.40
ų
Cell a
5.5343
Å
Cell b
5.5343
Å
Cell c
8.3136
Å
α angle
71.63
°
β angle
108.37
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4InHg2
Tl
4.00 · 57.1%
In
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-12.7092
eV
Raw total energy
-12.7092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_419_spg42

Decomposition

Tl6In In Tl4Hg3

Computed at

2025-05-02 10:43:45

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: agm024893246).

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 agm024893246
data_agm024893246
_cell_length_a     5.53428
_cell_length_b     5.53428
_cell_length_c     8.31359
_cell_angle_alpha  71.62780
_cell_angle_beta   108.37220
_cell_angle_gamma  120.51315
_cell_volume       204.40290
_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 0.14536 0.85464 0.43372 1.00000
  Tl2 Tl 0.85464 0.14536 0.56628 1.00000
  Tl3 Tl 0.57123 0.42877 0.72206 1.00000
  Tl4 Tl 0.42877 0.57123 0.27794 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.71620 0.28380 0.14244 1.00000
  Hg2 Hg 0.28380 0.71620 0.85756 1.00000
Get direct link