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Ti3TeI7

Alexandria ALEX

Alex-ID: agm002190816 · Space group: P3m1 (#156)

Basic Information

Formula
Ti3TeI7
Alex-ID
agm002190816
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
403.05
ų
Cell a
7.4089
Å
Cell b
7.9257
Å
Cell c
7.9257
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3TeI7
I
7.00 · 63.6%
Te
1.00 · 9.1%
Ti
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.7659
eV/atom
Corrected total energy
-46.1024
eV
Raw total energy
-46.1024
eV

Electronic Structure

Indirect band gap
0.5060
eV
Direct band gap
0.5103
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB3C7_0_spg156

Decomposition

TiTe2 Ti3Te4 TiI3

Computed at

2018-06-18 15:11:56

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: agm002190816).

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 agm002190816
data_agm002190816
_cell_length_a     7.40888
_cell_length_b     7.92565
_cell_length_c     7.92565
_cell_angle_alpha  119.99876
_cell_angle_beta   89.99951
_cell_angle_gamma  90.00049
_cell_volume       403.04982
_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 0.26661 0.32788 0.16396 1.00000
  I2 I 0.70590 0.49803 0.50197 1.00000
  I3 I 0.26661 0.83604 0.67212 1.00000
  I4 I 0.70590 0.00397 0.50197 1.00000
  I5 I 0.29250 0.33332 0.66668 1.00000
  I6 I 0.26660 0.83605 0.16395 1.00000
  I7 I 0.70590 0.49803 0.99603 1.00000
  Te1 Te 0.75216 0.00001 0.99999 1.00000
  Ti1 Ti 0.50274 0.70529 0.85264 1.00000
  Ti2 Ti 0.50274 0.14736 0.29471 1.00000
  Ti3 Ti 0.50275 0.14736 0.85264 1.00000
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