Navigation

HEAS Data Platform · Materials Science Database

Tl5HgI4

Alexandria ALEX

Alex-ID: agm006104584 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl5HgI4
Alex-ID
agm006104584
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
421.54
ų
Cell a
4.9099
Å
Cell b
4.9099
Å
Cell c
17.8276
Å
α angle
97.92
°
β angle
97.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5HgI4
Tl
5.00 · 50.0%
Hg
1.00 · 10.0%
I
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.4736
eV/atom
Corrected total energy
-23.1287
eV
Raw total energy
-23.1287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Tl4Hg3 Hg TlI

Computed at

2023-10-11 02:46:50

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: agm006104584).

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 agm006104584
data_agm006104584
_cell_length_a     4.90991
_cell_length_b     4.90991
_cell_length_c     17.82760
_cell_angle_alpha  97.91508
_cell_angle_beta   97.91508
_cell_angle_gamma  90.00001
_cell_volume       421.54485
_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 0.09518 0.09518 0.19036 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.90482 0.90482 0.80964 1.00000
  Tl4 Tl 0.29836 0.29836 0.59673 1.00000
  Tl5 Tl 0.70164 0.70164 0.40327 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.39766 0.39766 0.79532 1.00000
  I2 I 0.80567 0.80567 0.61135 1.00000
  I3 I 0.19433 0.19433 0.38865 1.00000
  I4 I 0.60234 0.60234 0.20468 1.00000
Get direct link