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Ti3FeTe6

Alexandria ALEX

Alex-ID: agm003570751 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ti3FeTe6
Alex-ID
agm003570751
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
505.63
ų
Cell a
7.9734
Å
Cell b
7.9734
Å
Cell c
7.9734
Å
α angle
87.62
°
β angle
87.62
°
γ angle
87.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3FeTe6
Ti
6.00 · 30.0%
Fe
2.00 · 10.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2687
eV/atom
Formation energy
-0.3582
eV/atom
Corrected total energy
-109.1583
eV
Raw total energy
-109.1583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5864
Total magnetisation
0.8169
μB

Additional Information

Prototype ID

AB3C6_286_spg148

Decomposition

Fe TiTe2

Computed at

2022-04-02 15:17:05.723498

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: agm003570751).

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 agm003570751
data_agm003570751
_cell_length_a     7.97336
_cell_length_b     7.97336
_cell_length_c     7.97336
_cell_angle_alpha  87.62313
_cell_angle_beta   87.62313
_cell_angle_gamma  87.62313
_cell_volume       505.62810
_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 0.41186 0.93018 0.78825 1.00000
  Ti2 Ti 0.93018 0.78825 0.41186 1.00000
  Ti3 Ti 0.21175 0.58814 0.06982 1.00000
  Ti4 Ti 0.78825 0.41186 0.93018 1.00000
  Ti5 Ti 0.06982 0.21175 0.58814 1.00000
  Ti6 Ti 0.58814 0.06982 0.21175 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.30597 0.90955 0.12848 1.00000
  Te2 Te 0.09045 0.87152 0.69403 1.00000
  Te3 Te 0.58350 0.81034 0.47148 1.00000
  Te4 Te 0.87152 0.69403 0.09045 1.00000
  Te5 Te 0.47148 0.58350 0.81034 1.00000
  Te6 Te 0.18966 0.52852 0.41650 1.00000
  Te7 Te 0.81034 0.47148 0.58350 1.00000
  Te8 Te 0.52852 0.41650 0.18966 1.00000
  Te9 Te 0.12848 0.30597 0.90955 1.00000
  Te10 Te 0.41650 0.18966 0.52852 1.00000
  Te11 Te 0.90955 0.12848 0.30597 1.00000
  Te12 Te 0.69403 0.09045 0.87152 1.00000
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