Navigation

HEAS Data Platform · Materials Science Database

Tl(In2Hg)4

Alexandria ALEX

Alex-ID: agm003671692 · Space group: F-43m (#216)

Basic Information

Formula
Tl(In2Hg)4
Alex-ID
agm003671692
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
394.31
ų
Cell a
8.2310
Å
Cell b
8.2310
Å
Cell c
8.2310
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(In2Hg)4
Tl
1.00 · 7.7%
In
8.00 · 61.5%
Hg
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1770
eV/atom
Formation energy
0.1764
eV/atom
Corrected total energy
-23.6745
eV
Raw total energy
-23.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

Hg In Tl4Hg3

Computed at

2022-04-20 21:46:19.890149

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: agm003671692).

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 agm003671692
data_agm003671692
_cell_length_a     8.23097
_cell_length_b     8.23097
_cell_length_c     8.23097
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       394.30977
_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 0.75000 0.75000 0.75000 1.00000
  In1 In 0.71152 0.09616 0.09616 1.00000
  In2 In 0.09616 0.71152 0.09616 1.00000
  In3 In 0.09616 0.09616 0.71152 1.00000
  In4 In 0.09616 0.09616 0.09616 1.00000
  In5 In 0.18913 0.60362 0.60362 1.00000
  In6 In 0.60363 0.18912 0.60362 1.00000
  In7 In 0.60363 0.60362 0.18912 1.00000
  In8 In 0.60363 0.60362 0.60362 1.00000
  Hg1 Hg 0.94955 0.35015 0.35015 1.00000
  Hg2 Hg 0.35015 0.94955 0.35015 1.00000
  Hg3 Hg 0.35015 0.35015 0.94955 1.00000
  Hg4 Hg 0.35015 0.35015 0.35015 1.00000
Get direct link