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Tl5Hg2I5

Alexandria ALEX

Alex-ID: agm005647319 · Space group: I4mm (#107)

Basic Information

Formula
Tl5Hg2I5
Alex-ID
agm005647319
Elements
3
Sites
12
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
545.62
ų
Cell a
8.6654
Å
Cell b
9.0409
Å
Cell c
9.0409
Å
α angle
76.72
°
β angle
61.36
°
γ angle
61.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Hg2I5
Tl
5.00 · 41.7%
Hg
2.00 · 16.7%
I
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.4741
eV/atom
Corrected total energy
-25.9929
eV
Raw total energy
-25.9929
eV

Electronic Structure

Indirect band gap
1.7856
eV
Direct band gap
1.7946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_1_spg107

Decomposition

Hg TlI

Computed at

2023-06-19 00:11:34.957934

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: agm005647319).

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 agm005647319
data_agm005647319
_cell_length_a     8.66541
_cell_length_b     9.04092
_cell_length_c     9.04092
_cell_angle_alpha  76.72267
_cell_angle_beta   61.36467
_cell_angle_gamma  61.36469
_cell_volume       545.62482
_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 0.02821 0.72615 0.27385 1.00000
  Tl2 Tl 0.02821 0.27385 0.72615 1.00000
  Tl3 Tl 0.75436 0.27385 0.27385 1.00000
  Tl4 Tl 0.45246 0.00000 1.00000 1.00000
  Tl5 Tl 0.30206 0.72615 0.72615 1.00000
  Hg1 Hg 0.27417 0.50000 0.50000 1.00000
  Hg2 Hg 0.77416 0.50000 0.50000 1.00000
  I1 I 0.09599 0.41101 0.00000 1.00000
  I2 I 0.50700 0.58899 0.00000 1.00000
  I3 I 0.09599 1.00000 0.41101 1.00000
  I4 I 0.50700 1.00000 0.58899 1.00000
  I5 I 0.87321 0.00000 1.00000 1.00000
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