Navigation

HEAS Data Platform · Materials Science Database

Ti2NbTc3

Alexandria ALEX

Alex-ID: agm005706257 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2NbTc3
Alex-ID
agm005706257
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.05
ų
Cell a
4.4364
Å
Cell b
7.0136
Å
Cell c
6.2690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2NbTc3
Ti
4.00 · 33.3%
Nb
2.00 · 16.7%
Tc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.4682
eV/atom
Corrected total energy
-119.5331
eV
Raw total energy
-119.5331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
9.6283
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ti2NbTc3

Computed at

2023-08-25 06:37:59.644967

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: agm005706257).

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 agm005706257
data_agm005706257
_cell_length_a     4.43642
_cell_length_b     7.01361
_cell_length_c     6.26903
_cell_angle_alpha  89.99995
_cell_angle_beta   89.99985
_cell_angle_gamma  71.56235
_cell_volume       185.05010
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.33360 0.33281 0.50000 1.00000
  Ti4 Ti 0.66640 0.66719 0.50000 1.00000
  Nb1 Nb 0.33501 0.32998 1.00000 1.00000
  Nb2 Nb 0.66499 0.67002 0.00000 1.00000
  Tc1 Tc 0.83368 0.33265 0.74721 1.00000
  Tc2 Tc 0.49999 1.00000 0.25224 1.00000
  Tc3 Tc 0.16632 0.66735 0.25279 1.00000
  Tc4 Tc 0.83366 0.33265 0.25279 1.00000
  Tc5 Tc 0.16634 0.66735 0.74721 1.00000
  Tc6 Tc 0.50001 0.00000 0.74776 1.00000
Get direct link