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TiI4

Alexandria ALEX

Alex-ID: agm010180441 · Space group: I-42m (#121)

Basic Information

Formula
TiI4
Alex-ID
agm010180441
Elements
2
Sites
5
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
280.77
ų
Cell a
7.8548
Å
Cell b
7.8548
Å
Cell c
7.8548
Å
α angle
129.57
°
β angle
129.57
°
γ angle
74.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiI4
Ti
1.00 · 20.0%
I
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.7422
eV/atom
Corrected total energy
-17.8066
eV
Raw total energy
-17.8066
eV

Electronic Structure

Indirect band gap
1.9451
eV
Direct band gap
2.0997
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_97_spg121

Decomposition

TiI4

Computed at

2024-05-05 22:02:42.811997

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: agm010180441).

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 agm010180441
data_agm010180441
_cell_length_a     7.85481
_cell_length_b     7.85481
_cell_length_c     7.85481
_cell_angle_alpha  129.57351
_cell_angle_beta   129.57351
_cell_angle_gamma  74.08950
_cell_volume       280.77288
_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
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  I1 I 0.60313 0.60313 0.44138 1.00000
  I2 I 0.16175 0.16175 0.55862 1.00000
  I3 I 0.83825 0.39687 0.00000 1.00000
  I4 I 0.39687 0.83825 0.00000 1.00000
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