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TiN

Alexandria ALEX

Alex-ID: agm058302522 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TiN
Alex-ID
agm058302522
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
153.85
ų
Cell a
2.9864
Å
Cell b
2.9864
Å
Cell c
19.9201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiN
Ti
8.00 · 50.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.8830
eV/atom
Corrected total energy
-156.9065
eV
Raw total energy
-156.9065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3418_spg156

Decomposition

TiN

Computed at

2024-08-15 02:15:48.248293

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: agm058302522).

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 agm058302522
data_agm058302522
_cell_length_a     2.98636
_cell_length_b     2.98636
_cell_length_c     19.92009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       153.85349
_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 0.33333 0.66667 0.87571 1.00000
  Ti4 Ti 0.66667 0.33333 0.12429 1.00000
  Ti5 Ti 0.66667 0.33333 0.37571 1.00000
  Ti6 Ti 0.33333 0.66667 0.62429 1.00000
  Ti7 Ti 0.66667 0.33333 0.75000 1.00000
  Ti8 Ti 0.33333 0.66667 0.25000 1.00000
  N1 N 0.66667 0.33333 0.93734 1.00000
  N2 N 0.33333 0.66667 0.06266 1.00000
  N3 N 0.33333 0.66667 0.43734 1.00000
  N4 N 0.66667 0.33333 0.56266 1.00000
  N5 N 0.00000 0.00000 0.81519 1.00000
  N6 N 0.00000 0.00000 0.18481 1.00000
  N7 N 0.00000 0.00000 0.31519 1.00000
  N8 N 0.00000 0.00000 0.68481 1.00000
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