Navigation

HEAS Data Platform · Materials Science Database

Ti4NbTc

Alexandria ALEX

Alex-ID: agm005750418 · Space group: C2/m (#12)

Basic Information

Formula
Ti4NbTc
Alex-ID
agm005750418
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.41
ų
Cell a
4.4974
Å
Cell b
5.2968
Å
Cell c
5.3556
Å
α angle
63.94
°
β angle
65.17
°
γ angle
64.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4NbTc
Ti
4.00 · 66.7%
Nb
1.00 · 16.7%
Tc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.1872
eV/atom
Corrected total energy
-53.1386
eV
Raw total energy
-53.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
7.4507
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1206_spg12

Decomposition

TiNb7 Ti3Tc Ti

Computed at

2023-07-31 13:38:20.079100

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: agm005750418).

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 agm005750418
data_agm005750418
_cell_length_a     4.49741
_cell_length_b     5.29675
_cell_length_c     5.35559
_cell_angle_alpha  63.94196
_cell_angle_beta   65.17299
_cell_angle_gamma  64.87819
_cell_volume       99.40571
_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 0.65507 0.99688 0.69298 1.00000
  Ti2 Ti 0.34493 0.00312 0.30702 1.00000
  Ti3 Ti 0.68721 0.45494 0.17065 1.00000
  Ti4 Ti 0.31279 0.54506 0.82935 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Get direct link