Navigation

HEAS Data Platform · Materials Science Database

Tl8In4Hg3

Alexandria ALEX

Alex-ID: agm005708182 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Tl8In4Hg3
Alex-ID
agm005708182
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
449.19
ų
Cell a
5.3083
Å
Cell b
5.3083
Å
Cell c
15.9412
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8In4Hg3
Tl
8.00 · 53.3%
In
4.00 · 26.7%
Hg
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
0.0605
eV/atom
Corrected total energy
-30.1841
eV
Raw total energy
-30.1841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_76_spg115

Decomposition

Tl6In In Tl4Hg3

Computed at

2023-06-29 18:35:24.000666

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: agm005708182).

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 agm005708182
data_agm005708182
_cell_length_a     5.30831
_cell_length_b     5.30831
_cell_length_c     15.94116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.19188
_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 0.10739 1.00000
  Tl2 Tl 0.50000 0.00000 0.61943 1.00000
  Tl3 Tl 0.00000 0.50000 0.38057 1.00000
  Tl4 Tl 0.00000 0.50000 0.89261 1.00000
  Tl5 Tl 0.50000 0.50000 0.24173 1.00000
  Tl6 Tl 0.50000 0.50000 0.75827 1.00000
  Tl7 Tl 0.00000 0.00000 0.24580 1.00000
  Tl8 Tl 0.00000 0.00000 0.75420 1.00000
  In1 In 0.50000 0.00000 0.38217 1.00000
  In2 In 0.50000 0.00000 0.88561 1.00000
  In3 In 0.00000 0.50000 0.11439 1.00000
  In4 In 0.00000 0.50000 0.61783 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
Get direct link