Navigation

HEAS Data Platform · Materials Science Database

Ti5Te

Alexandria ALEX

Alex-ID: agm001192572 · Space group: Cmmm (#65)

Basic Information

Formula
Ti5Te
Alex-ID
agm001192572
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
106.52
ų
Cell a
4.0097
Å
Cell b
4.0261
Å
Cell c
6.8983
Å
α angle
106.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Te
Te
1.00 · 16.7%
Ti
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-43.7095
eV
Raw total energy
-43.7095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
8.3012
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Ti5Te4 Ti

Computed at

2021-05-16 23:00:47

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: agm001192572).

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 agm001192572
data_agm001192572
_cell_length_a     4.00973
_cell_length_b     4.02610
_cell_length_c     6.89831
_cell_angle_alpha  106.96684
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.51636
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.82818 0.65636 1.00000
  Ti2 Ti 0.00000 0.67209 0.34418 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.32791 0.65582 1.00000
  Ti5 Ti 0.50000 0.17182 0.34364 1.00000
Get direct link