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TiI4

Alexandria ALEX

Alex-ID: agm079284342 · Space group: I-43m (#217)

Basic Information

Formula
TiI4
Alex-ID
agm079284342
Elements
2
Sites
15
Space group
I-43m (#217)
Crystal system
cubic
Volume
1,144.95
ų
Cell a
11.4148
Å
Cell b
11.4148
Å
Cell c
11.4148
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiI4
Ti
3.00 · 20.0%
I
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.7363
eV/atom
Corrected total energy
-53.3306
eV
Raw total energy
-53.3306
eV

Electronic Structure

Indirect band gap
2.0023
eV
Direct band gap
2.0023
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2358_spg146

Decomposition

TiI4

Computed at

2025-02-06 18:12:35

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: agm079284342).

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 agm079284342
data_agm079284342
_cell_length_a     11.41481
_cell_length_b     11.41481
_cell_length_c     11.41481
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1144.94510
_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
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  I1 I 0.27612 1.00000 0.49996 1.00000
  I2 I 0.49996 1.00000 0.27612 1.00000
  I3 I 0.72388 0.22385 0.72388 1.00000
  I4 I 0.50004 0.77615 0.50004 1.00000
  I5 I 0.49996 0.27612 1.00000 1.00000
  I6 I 0.27612 0.49996 1.00000 1.00000
  I7 I 0.72388 0.72388 0.22385 1.00000
  I8 I 0.50004 0.50004 0.77615 1.00000
  I9 I 1.00000 0.49996 0.27612 1.00000
  I10 I 1.00000 0.27612 0.49996 1.00000
  I11 I 0.22385 0.72388 0.72388 1.00000
  I12 I 0.77615 0.50004 0.50004 1.00000
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