Navigation

HEAS Data Platform · Materials Science Database

Ti8TcN2

Alexandria ALEX

Alex-ID: agm003534801 · Space group: C2/m (#12)

Basic Information

Formula
Ti8TcN2
Alex-ID
agm003534801
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.80
ų
Cell a
4.4211
Å
Cell b
6.1542
Å
Cell c
6.1542
Å
α angle
111.69
°
β angle
97.07
°
γ angle
97.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8TcN2
Ti
8.00 · 72.7%
Tc
1.00 · 9.1%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3525
eV/atom
Formation energy
-0.5445
eV/atom
Corrected total energy
-95.4197
eV
Raw total energy
-95.4196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4642
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C8_659_spg12

Decomposition

Ti3Tc Ti2N Ti

Computed at

2022-03-16 04:06:34.625800

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: agm003534801).

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 agm003534801
data_agm003534801
_cell_length_a     4.42112
_cell_length_b     6.15421
_cell_length_c     6.15421
_cell_angle_alpha  111.68813
_cell_angle_beta   97.07329
_cell_angle_gamma  97.07329
_cell_volume       151.80460
_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 0.92993 0.92112 0.66095 1.00000
  Ti2 Ti 0.92993 0.66095 0.92112 1.00000
  Ti3 Ti 0.30681 0.60315 0.60315 1.00000
  Ti4 Ti 0.50000 0.75501 0.24499 1.00000
  Ti5 Ti 0.50000 0.24499 0.75501 1.00000
  Ti6 Ti 0.69319 0.39685 0.39685 1.00000
  Ti7 Ti 0.07007 0.33905 0.07888 1.00000
  Ti8 Ti 0.07007 0.07888 0.33905 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.30600 0.69400 1.00000
  N2 N 0.00000 0.69400 0.30600 1.00000
Get direct link