Navigation

HEAS Data Platform · Materials Science Database

Tl3(HgI4)2

Alexandria ALEX

Alex-ID: agm003358505 · Space group: R-3m (#166)

Basic Information

Formula
Tl3(HgI4)2
Alex-ID
agm003358505
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
616.39
ų
Cell a
8.8902
Å
Cell b
8.8902
Å
Cell c
10.3654
Å
α angle
64.61
°
β angle
64.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(HgI4)2
Tl
3.00 · 23.1%
Hg
2.00 · 15.4%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.3285
eV/atom
Corrected total energy
-24.4925
eV
Raw total energy
-24.4925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_197_spg166

Decomposition

HgI2 I TlI

Computed at

2022-02-03 06:50:17.699006

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: agm003358505).

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 agm003358505
data_agm003358505
_cell_length_a     8.89017
_cell_length_b     8.89017
_cell_length_c     10.36541
_cell_angle_alpha  64.60613
_cell_angle_beta   64.60613
_cell_angle_gamma  60.00000
_cell_volume       616.38597
_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
  Tl2 Tl 0.81364 0.81364 0.55908 1.00000
  Tl3 Tl 0.18636 0.18636 0.44092 1.00000
  Hg1 Hg 0.59190 0.59190 0.22428 1.00000
  Hg2 Hg 0.40810 0.40810 0.77572 1.00000
  I1 I 0.69808 0.69808 0.90576 1.00000
  I2 I 0.30192 0.30192 0.09424 1.00000
  I3 I 0.20943 0.74615 0.29826 1.00000
  I4 I 0.74615 0.20943 0.29826 1.00000
  I5 I 0.74615 0.74615 0.29826 1.00000
  I6 I 0.25385 0.79057 0.70174 1.00000
  I7 I 0.79057 0.25385 0.70174 1.00000
  I8 I 0.25385 0.25385 0.70174 1.00000
Get direct link