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Ti(NbN)9

Alexandria ALEX

Alex-ID: agm008322239 · Space group: P-1 (#2)

Basic Information

Formula
Ti(NbN)9
Alex-ID
agm008322239
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
214.75
ų
Cell a
5.4108
Å
Cell b
6.2478
Å
Cell c
6.9702
Å
α angle
76.56
°
β angle
74.92
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(NbN)9
Ti
1.00 · 5.3%
Nb
9.00 · 47.4%
N
9.00 · 47.4%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-1.1769
eV/atom
Corrected total energy
-192.4558
eV
Raw total energy
-192.4558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
8.0468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9C9_2_spg2

Decomposition

Nb2N NbN TiN

Computed at

2024-08-08 03:33:46.322617

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: agm008322239).

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 agm008322239
data_agm008322239
_cell_length_a     5.41079
_cell_length_b     6.24784
_cell_length_c     6.97019
_cell_angle_alpha  76.56244
_cell_angle_beta   74.91524
_cell_angle_gamma  73.32312
_cell_volume       214.75198
_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 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.91182 0.59645 0.21359 1.00000
  Nb2 Nb 0.08838 0.91535 0.80011 1.00000
  Nb3 Nb 0.91162 0.08465 0.19989 1.00000
  Nb4 Nb 0.08818 0.40355 0.78641 1.00000
  Nb5 Nb 0.28455 0.68355 0.40427 1.00000
  Nb6 Nb 0.28293 0.21199 0.40900 1.00000
  Nb7 Nb 0.71545 0.31645 0.59573 1.00000
  Nb8 Nb 0.50000 0.50000 0.00000 1.00000
  Nb9 Nb 0.71707 0.78801 0.59100 1.00000
  N1 N 0.79532 0.70514 0.90683 1.00000
  N2 N 0.78364 0.19807 0.90805 1.00000
  N3 N 0.21636 0.80193 0.09195 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  N5 N 0.41334 0.09849 0.70585 1.00000
  N6 N 0.20468 0.29486 0.09317 1.00000
  N7 N 0.60803 0.39347 0.29916 1.00000
  N8 N 0.39197 0.60653 0.70084 1.00000
  N9 N 0.58666 0.90151 0.29415 1.00000
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