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Ti2TeI2

Alexandria ALEX

Alex-ID: agm003023907 · Space group: P4/mbm (#127)

Basic Information

Formula
Ti2TeI2
Alex-ID
agm003023907
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
281.22
ų
Cell a
9.1130
Å
Cell b
9.1130
Å
Cell c
3.3863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2TeI2
I
4.00 · 40.0%
Te
2.00 · 20.0%
Ti
4.00 · 40.0%

Energy & Stability

Energy above hull
1.0399
eV/atom
Formation energy
0.3121
eV/atom
Corrected total energy
-40.9424
eV
Raw total energy
-40.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0016
Total magnetisation
3.0537
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Ti5Te4 Ti TiI3

Computed at

2016-12-05 16:42:19

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: agm003023907).

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 agm003023907
data_agm003023907
_cell_length_a     9.11299
_cell_length_b     9.11299
_cell_length_c     3.38633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.22311
_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
  I1 I 0.36419 0.86419 0.00000 1.00000
  I2 I 0.86419 0.63581 0.00000 1.00000
  I3 I 0.63581 0.13581 0.00000 1.00000
  I4 I 0.13581 0.36419 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.11150 0.61150 0.50000 1.00000
  Ti2 Ti 0.61150 0.88850 0.50000 1.00000
  Ti3 Ti 0.88850 0.38850 0.50000 1.00000
  Ti4 Ti 0.38850 0.11150 0.50000 1.00000
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