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TiNb2Tc

Alexandria ALEX

Alex-ID: agm003624902 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TiNb2Tc
Alex-ID
agm003624902
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
144.08
ų
Cell a
4.5531
Å
Cell b
4.5776
Å
Cell c
7.9679
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb2Tc
Ti
2.00 · 25.0%
Nb
4.00 · 50.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3591
eV/atom
Formation energy
0.0949
eV/atom
Corrected total energy
-76.0415
eV
Raw total energy
-76.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
10.4686
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

TiNbTc Nb8Tc Ti3Tc2

Computed at

2022-04-15 05:50:30.050410

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: agm003624902).

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 agm003624902
data_agm003624902
_cell_length_a     4.55309
_cell_length_b     4.57760
_cell_length_c     7.96790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.82301
_cell_volume       144.07550
_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 0.99923 0.99846 0.25000 1.00000
  Ti2 Ti 0.00077 0.00154 0.75000 1.00000
  Nb1 Nb 0.33380 0.66760 0.57119 1.00000
  Nb2 Nb 0.66620 0.33240 0.42881 1.00000
  Nb3 Nb 0.66620 0.33240 0.07119 1.00000
  Nb4 Nb 0.33380 0.66760 0.92881 1.00000
  Tc1 Tc 0.33310 0.66619 0.25000 1.00000
  Tc2 Tc 0.66690 0.33381 0.75000 1.00000
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