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TiFeTe2

Alexandria ALEX

Alex-ID: agm002898552 · Space group: I-42d (#122)

Basic Information

Formula
TiFeTe2
Alex-ID
agm002898552
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
227.23
ų
Cell a
6.1410
Å
Cell b
6.1410
Å
Cell c
7.4270
Å
α angle
65.58
°
β angle
65.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiFeTe2
Te
4.00 · 50.0%
Fe
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5896
eV/atom
Formation energy
0.0672
eV/atom
Corrected total energy
-44.7442
eV
Raw total energy
-44.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
22.8767
Total magnetisation
6.5244
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Fe TiTe2

Computed at

2015-03-31 11:10:42

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: agm002898552).

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 agm002898552
data_agm002898552
_cell_length_a     6.14101
_cell_length_b     6.14101
_cell_length_c     7.42704
_cell_angle_alpha  65.57999
_cell_angle_beta   65.57999
_cell_angle_gamma  90.00000
_cell_volume       227.22803
_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
  Te1 Te 0.64205 0.12500 0.25000 1.00000
  Te2 Te 0.10795 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.35795 0.75000 1.00000
  Te4 Te 0.87500 0.89205 0.75000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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