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TiNbTe

Alexandria ALEX

Alex-ID: agm005687989 · Space group: C2/m (#12)

Basic Information

Formula
TiNbTe
Alex-ID
agm005687989
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.77
ų
Cell a
3.5872
Å
Cell b
5.8443
Å
Cell c
7.1668
Å
α angle
106.88
°
β angle
104.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNbTe
Ti
2.00 · 33.3%
Nb
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4253
eV/atom
Formation energy
-0.0524
eV/atom
Corrected total energy
-42.5269
eV
Raw total energy
-42.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
5.1681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1304_spg71

Decomposition

Ti3Te4 Ti5Te4 Nb

Computed at

2023-06-18 13:40:31.658400

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: agm005687989).

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 agm005687989
data_agm005687989
_cell_length_a     3.58721
_cell_length_b     5.84426
_cell_length_c     7.16678
_cell_angle_alpha  106.87501
_cell_angle_beta   104.49227
_cell_angle_gamma  90.00345
_cell_volume       138.77494
_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 0.37239 0.98489 0.74477 1.00000
  Ti2 Ti 0.62761 0.01511 0.25523 1.00000
  Nb1 Nb 0.98387 0.76659 0.96779 1.00000
  Nb2 Nb 0.01613 0.23341 0.03221 1.00000
  Te1 Te 0.82650 0.31762 0.65301 1.00000
  Te2 Te 0.17350 0.68238 0.34699 1.00000
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