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TiNbTc

Alexandria ALEX

Alex-ID: agm003599565 · Space group: F-43m (#216)

Basic Information

Formula
TiNbTc
Alex-ID
agm003599565
Elements
3
Sites
3
Space group
F-43m (#216)
Crystal system
cubic
Volume
57.23
ų
Cell a
4.3242
Å
Cell b
4.3242
Å
Cell c
4.3245
Å
α angle
90.10
°
β angle
119.95
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNbTc
Ti
1.00 · 33.3%
Nb
1.00 · 33.3%
Tc
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5588
eV/atom
Formation energy
0.2124
eV/atom
Corrected total energy
-27.6935
eV
Raw total energy
-27.6935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.3589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_0_spg216

Decomposition

TiNbTc

Computed at

2022-03-10 06:09:34.280235

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: agm003599565).

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 agm003599565
data_agm003599565
_cell_length_a     4.32423
_cell_length_b     4.32423
_cell_length_c     4.32452
_cell_angle_alpha  90.10055
_cell_angle_beta   119.94980
_cell_angle_gamma  119.93198
_cell_volume       57.23150
_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 0.94451 0.47221 0.41672 1.00000
  Nb1 Nb 0.94438 0.97222 0.91660 1.00000
  Tc1 Tc 0.44441 0.22222 0.66663 1.00000
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