Navigation

HEAS Data Platform · Materials Science Database

Tl(InHg3)2

Alexandria ALEX

Alex-ID: agm003482005 · Space group: Immm (#71)

Basic Information

Formula
Tl(InHg3)2
Alex-ID
agm003482005
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
249.05
ų
Cell a
3.4217
Å
Cell b
8.9544
Å
Cell c
8.9544
Å
α angle
70.33
°
β angle
77.45
°
γ angle
77.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(InHg3)2
Tl
1.00 · 11.1%
In
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
0.0501
eV/atom
Corrected total energy
-9.6198
eV
Raw total energy
-9.6198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_727_spg71

Decomposition

Hg In Tl4Hg3

Computed at

2022-02-24 22:02:51.260752

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: agm003482005).

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 agm003482005
data_agm003482005
_cell_length_a     3.42166
_cell_length_b     8.95442
_cell_length_c     8.95442
_cell_angle_alpha  70.32789
_cell_angle_beta   77.45283
_cell_angle_gamma  77.45283
_cell_volume       249.05279
_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 1.00000 0.00000 0.00000 1.00000
  In1 In 0.13602 0.37420 0.37420 1.00000
  In2 In 0.86398 0.62580 0.62580 1.00000
  Hg1 Hg 0.32057 0.03138 0.34197 1.00000
  Hg2 Hg 0.67943 0.96862 0.65803 1.00000
  Hg3 Hg 0.67943 0.65803 0.96862 1.00000
  Hg4 Hg 0.50000 0.30112 0.69887 1.00000
  Hg5 Hg 0.50000 0.69887 0.30112 1.00000
  Hg6 Hg 0.32057 0.34197 0.03138 1.00000
Get direct link