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Tl6ZnI8

Alexandria ALEX

Alex-ID: agm005998565 · Space group: R-3 (#148)

Basic Information

Formula
Tl6ZnI8
Alex-ID
agm005998565
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
631.44
ų
Cell a
9.0017
Å
Cell b
9.0017
Å
Cell c
9.0017
Å
α angle
70.93
°
β angle
70.93
°
γ angle
70.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl6ZnI8
Tl
6.00 · 40.0%
Zn
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.5908
eV/atom
Corrected total energy
-36.7386
eV
Raw total energy
-36.7386
eV

Electronic Structure

Indirect band gap
1.8545
eV
Direct band gap
1.9128
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Tl2ZnI4 TlI

Computed at

2023-08-31 22:39:08.402628

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: agm005998565).

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 agm005998565
data_agm005998565
_cell_length_a     9.00168
_cell_length_b     9.00168
_cell_length_c     9.00168
_cell_angle_alpha  70.92605
_cell_angle_beta   70.92604
_cell_angle_gamma  70.92604
_cell_volume       631.44315
_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 0.05383 0.46894 0.70143 1.00000
  Tl2 Tl 0.29857 0.94617 0.53106 1.00000
  Tl3 Tl 0.53106 0.29857 0.94617 1.00000
  Tl4 Tl 0.46894 0.70143 0.05383 1.00000
  Tl5 Tl 0.70143 0.05383 0.46894 1.00000
  Tl6 Tl 0.94617 0.53106 0.29857 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.14884 0.69154 0.91045 1.00000
  I2 I 0.08955 0.85116 0.30846 1.00000
  I3 I 0.30846 0.08955 0.85116 1.00000
  I4 I 0.66089 0.66089 0.66089 1.00000
  I5 I 0.33911 0.33911 0.33911 1.00000
  I6 I 0.69154 0.91045 0.14884 1.00000
  I7 I 0.91045 0.14884 0.69154 1.00000
  I8 I 0.85116 0.30846 0.08955 1.00000
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